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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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/S6-5-bf105ad0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-5-bf105ad0/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 68 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: 345 n_atoms_counter: 345 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 68.000000 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: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 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: 1 Temperature: 1.350000 Total energy: -265.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521329 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.965943 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -30.129 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.435508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.435508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.435508 (E_RNA) where: Base-Base interactions energy: -178.388 where: short stacking energy: -157.071 Base-Backbone interact. energy: -1.275 local terms energy: -191.772807 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -373.753266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.753266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.753266 (E_RNA) where: Base-Base interactions energy: -182.738 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.324 local terms energy: -190.691564 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -361.651806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.651806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.651806 (E_RNA) where: Base-Base interactions energy: -155.082 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.320 local terms energy: -206.250725 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -299.534044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.534044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.534044 (E_RNA) where: Base-Base interactions energy: -115.232 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.070 local terms energy: -184.232190 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -267.618882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.618882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.618882 (E_RNA) where: Base-Base interactions energy: -96.909 where: short stacking energy: -85.793 Base-Backbone interact. energy: -0.142 local terms energy: -170.567881 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -277.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.347553 (E_RNA) where: Base-Base interactions energy: -109.937 where: short stacking energy: -109.381 Base-Backbone interact. energy: -0.130 local terms energy: -167.280714 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -264.769863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.769863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.769863 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.214477 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -264.807105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.807105 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.251719 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -264.807105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.807105 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.251719 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -264.807105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.807105 (E_RNA) where: Base-Base interactions energy: -0.555 where: short stacking energy: -0.555 Base-Backbone interact. energy: -0.000 local terms energy: -264.251719 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -421.327492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.327492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.327492 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.329 local terms energy: -216.470792 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -420.588699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.588699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.588699 (E_RNA) where: Base-Base interactions energy: -238.248 where: short stacking energy: -105.095 Base-Backbone interact. energy: -0.849 local terms energy: -181.491398 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -367.005786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.005786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.005786 (E_RNA) where: Base-Base interactions energy: -178.602 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.289 local terms energy: -188.114452 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -34.753 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -325.514026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.514026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.514026 (E_RNA) where: Base-Base interactions energy: -133.434 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.210 local terms energy: -191.870150 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -289.545651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.545651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.545651 (E_RNA) where: Base-Base interactions energy: -129.339 where: short stacking energy: -105.220 Base-Backbone interact. energy: -1.114 local terms energy: -159.092190 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -279.729738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.729738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.729738 (E_RNA) where: Base-Base interactions energy: -110.658 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.597 local terms energy: -168.473861 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -256.729654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.729654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.729654 (E_RNA) where: Base-Base interactions energy: -120.585 where: short stacking energy: -88.163 Base-Backbone interact. energy: 0.573 local terms energy: -136.718010 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -5.199 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -240.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.775150 (E_RNA) where: Base-Base interactions energy: -112.746 where: short stacking energy: -73.144 Base-Backbone interact. energy: 1.136 local terms energy: -129.165958 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -3.156 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -208.479969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.479969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.479969 (E_RNA) where: Base-Base interactions energy: -85.742 where: short stacking energy: -66.277 Base-Backbone interact. energy: 2.363 local terms energy: -125.100304 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: 1.837 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -198.210554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.210554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.210554 (E_RNA) where: Base-Base interactions energy: -74.806 where: short stacking energy: -54.189 Base-Backbone interact. energy: 0.711 local terms energy: -124.115214 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -484.410698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.410698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.410698 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -148.140 Base-Backbone interact. energy: -1.716 local terms energy: -188.802544 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -27.702 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -436.560594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.560594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.560594 (E_RNA) where: Base-Base interactions energy: -246.352 where: short stacking energy: -155.109 Base-Backbone interact. energy: 0.095 local terms energy: -190.303635 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -443.574459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.574459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.574459 (E_RNA) where: Base-Base interactions energy: -256.894 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.736 local terms energy: -185.944865 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -351.463618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.463618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.463618 (E_RNA) where: Base-Base interactions energy: -172.394 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.680 local terms energy: -178.389455 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -326.215015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.215015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.215015 (E_RNA) where: Base-Base interactions energy: -163.751 where: short stacking energy: -118.421 Base-Backbone interact. energy: -1.686 local terms energy: -160.777533 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -261.434716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.434716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.434716 (E_RNA) where: Base-Base interactions energy: -109.090 where: short stacking energy: -75.734 Base-Backbone interact. energy: -0.211 local terms energy: -152.134028 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -261.903767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.903767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.903767 (E_RNA) where: Base-Base interactions energy: -104.879 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.838 local terms energy: -156.186965 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -232.029140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.029140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.029140 (E_RNA) where: Base-Base interactions energy: -106.870 where: short stacking energy: -71.415 Base-Backbone interact. energy: -1.004 local terms energy: -124.155208 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: 5.731 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -199.161806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.161806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.161806 (E_RNA) where: Base-Base interactions energy: -81.922 where: short stacking energy: -64.757 Base-Backbone interact. energy: -1.307 local terms energy: -115.932722 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -208.766692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.766692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.766692 (E_RNA) where: Base-Base interactions energy: -79.185 where: short stacking energy: -71.767 Base-Backbone interact. energy: -0.632 local terms energy: -128.949443 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -2.313 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -510.870894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.870894 (E_RNA) where: Base-Base interactions energy: -314.801 where: short stacking energy: -164.493 Base-Backbone interact. energy: 0.020 local terms energy: -196.089509 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -469.431147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.431147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431147 (E_RNA) where: Base-Base interactions energy: -273.732 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.177 local terms energy: -195.521586 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -437.052943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.052943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.052943 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -150.230 Base-Backbone interact. energy: -1.079 local terms energy: -188.031066 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -389.525903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.525903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.525903 (E_RNA) where: Base-Base interactions energy: -215.069 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.116 local terms energy: -174.340708 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -18.601 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -334.150919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.150919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.150919 (E_RNA) where: Base-Base interactions energy: -178.143 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.481 local terms energy: -155.527501 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -30.797 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -269.947824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.947824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.947824 (E_RNA) where: Base-Base interactions energy: -119.537 where: short stacking energy: -66.193 Base-Backbone interact. energy: 0.916 local terms energy: -151.327088 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -24.705 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -245.205186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.205186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.205186 (E_RNA) where: Base-Base interactions energy: -98.899 where: short stacking energy: -95.536 Base-Backbone interact. energy: 0.636 local terms energy: -146.942257 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -18.190 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -260.426442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.426442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.426442 (E_RNA) where: Base-Base interactions energy: -124.396 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.484 local terms energy: -135.546911 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -10.317 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -203.139693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.139693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.139693 (E_RNA) where: Base-Base interactions energy: -85.579 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.498 local terms energy: -117.063045 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: 4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -183.749910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.749910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.749910 (E_RNA) where: Base-Base interactions energy: -54.536 where: short stacking energy: -40.758 Base-Backbone interact. energy: 4.089 local terms energy: -133.303005 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -531.238812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.238812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238812 (E_RNA) where: Base-Base interactions energy: -320.650 where: short stacking energy: -170.701 Base-Backbone interact. energy: -1.187 local terms energy: -209.401647 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -46.588 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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -478.047684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.047684 (E_RNA) where: Base-Base interactions energy: -302.099 where: short stacking energy: -142.230 Base-Backbone interact. energy: -1.232 local terms energy: -174.717011 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -427.937767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.937767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.937767 (E_RNA) where: Base-Base interactions energy: -235.369 where: short stacking energy: -147.518 Base-Backbone interact. energy: 3.315 local terms energy: -195.883380 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -414.820287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.820287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.820287 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -128.414 Base-Backbone interact. energy: -1.620 local terms energy: -166.302936 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -293.696736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.696736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.696736 (E_RNA) where: Base-Base interactions energy: -128.173 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.242 local terms energy: -165.281674 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -274.245331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.245331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.245331 (E_RNA) where: Base-Base interactions energy: -111.406 where: short stacking energy: -72.163 Base-Backbone interact. energy: -1.647 local terms energy: -161.192153 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -254.667807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.667807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.667807 (E_RNA) where: Base-Base interactions energy: -119.900 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.935 local terms energy: -133.833259 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -226.414318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.414318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.414318 (E_RNA) where: Base-Base interactions energy: -90.072 where: short stacking energy: -74.608 Base-Backbone interact. energy: -1.622 local terms energy: -134.720192 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -196.473682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.473682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.473682 (E_RNA) where: Base-Base interactions energy: -65.959 where: short stacking energy: -59.625 Base-Backbone interact. energy: 2.450 local terms energy: -132.964753 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -183.728252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.728252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.728252 (E_RNA) where: Base-Base interactions energy: -68.925 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.211 local terms energy: -114.592243 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: 2.214 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -535.925768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925768 (E_RNA) where: Base-Base interactions energy: -326.647 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.330 local terms energy: -208.948676 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -45.253 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -478.894570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.894570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.894570 (E_RNA) where: Base-Base interactions energy: -287.076 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.848 local terms energy: -190.969931 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -23.666 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -429.059487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.059487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.059487 (E_RNA) where: Base-Base interactions energy: -238.174 where: short stacking energy: -128.442 Base-Backbone interact. energy: 0.503 local terms energy: -191.389054 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -453.769823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769823 (E_RNA) where: Base-Base interactions energy: -271.068 where: short stacking energy: -135.919 Base-Backbone interact. energy: 0.746 local terms energy: -183.447931 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -300.714608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.714608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.714608 (E_RNA) where: Base-Base interactions energy: -147.927 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.828 local terms energy: -151.960298 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -14.675 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -295.836161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.836161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.836161 (E_RNA) where: Base-Base interactions energy: -145.197 where: short stacking energy: -105.440 Base-Backbone interact. energy: -0.647 local terms energy: -149.992249 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -11.978 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -252.191785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.191785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.191785 (E_RNA) where: Base-Base interactions energy: -99.863 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.478 local terms energy: -151.850783 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -216.247549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.247549 (E_RNA) where: Base-Base interactions energy: -93.984 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.201 local terms energy: -122.062539 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.939 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -191.348619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.348619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.348619 (E_RNA) where: Base-Base interactions energy: -68.294 where: short stacking energy: -61.639 Base-Backbone interact. energy: -0.053 local terms energy: -123.001818 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: 8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -204.222581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.222581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.222581 (E_RNA) where: Base-Base interactions energy: -82.448 where: short stacking energy: -74.064 Base-Backbone interact. energy: 0.282 local terms energy: -122.056796 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -557.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057194 (E_RNA) where: Base-Base interactions energy: -350.321 where: short stacking energy: -173.773 Base-Backbone interact. energy: -3.511 local terms energy: -203.224598 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -37.489 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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -469.172384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.172384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.172384 (E_RNA) where: Base-Base interactions energy: -297.568 where: short stacking energy: -121.737 Base-Backbone interact. energy: -1.072 local terms energy: -170.532227 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -489.443804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.443804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443804 (E_RNA) where: Base-Base interactions energy: -308.263 where: short stacking energy: -144.651 Base-Backbone interact. energy: 3.617 local terms energy: -184.797292 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -356.838950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.838950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.838950 (E_RNA) where: Base-Base interactions energy: -183.960 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.376 local terms energy: -172.503493 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -25.686 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -332.957957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.957957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.957957 (E_RNA) where: Base-Base interactions energy: -169.359 where: short stacking energy: -106.368 Base-Backbone interact. energy: -1.197 local terms energy: -162.401913 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -19.315 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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -278.709664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.709664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.709664 (E_RNA) where: Base-Base interactions energy: -134.277 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.408 local terms energy: -144.024251 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -267.478256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.478256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478256 (E_RNA) where: Base-Base interactions energy: -111.356 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.733 local terms energy: -155.388814 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -5.590 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -261.841660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.841660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.841660 (E_RNA) where: Base-Base interactions energy: -119.778 where: short stacking energy: -73.300 Base-Backbone interact. energy: 0.031 local terms energy: -142.094471 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -213.548984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.548984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.548984 (E_RNA) where: Base-Base interactions energy: -91.533 where: short stacking energy: -71.823 Base-Backbone interact. energy: -1.366 local terms energy: -120.650368 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -179.165337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.165337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.165337 (E_RNA) where: Base-Base interactions energy: -65.024 where: short stacking energy: -65.024 Base-Backbone interact. energy: 0.079 local terms energy: -114.220761 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: 3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -577.024821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024821 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -175.619 Base-Backbone interact. energy: -1.195 local terms energy: -210.679958 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -55.140 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -510.730129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.730129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.730129 (E_RNA) where: Base-Base interactions energy: -330.399 where: short stacking energy: -158.265 Base-Backbone interact. energy: 0.320 local terms energy: -180.651685 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -36.397 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -461.730380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.730380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.730380 (E_RNA) where: Base-Base interactions energy: -278.049 where: short stacking energy: -128.678 Base-Backbone interact. energy: -2.990 local terms energy: -180.690913 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -413.534478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.534478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.534478 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.847 local terms energy: -175.289252 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -330.204777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.204777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.204777 (E_RNA) where: Base-Base interactions energy: -167.595 where: short stacking energy: -111.895 Base-Backbone interact. energy: -1.828 local terms energy: -160.781211 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -312.235270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.235270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.235270 (E_RNA) where: Base-Base interactions energy: -156.325 where: short stacking energy: -96.387 Base-Backbone interact. energy: 0.561 local terms energy: -156.471088 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -275.824933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.824933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.824933 (E_RNA) where: Base-Base interactions energy: -124.093 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.702 local terms energy: -151.030381 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -8.873 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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -255.325565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.325565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.325565 (E_RNA) where: Base-Base interactions energy: -131.102 where: short stacking energy: -83.129 Base-Backbone interact. energy: -0.212 local terms energy: -124.012118 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -9.699 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -203.481500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.481500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.481500 (E_RNA) where: Base-Base interactions energy: -74.702 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.781 local terms energy: -127.999119 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: 1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -201.427616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.427616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.427616 (E_RNA) where: Base-Base interactions energy: -69.952 where: short stacking energy: -64.332 Base-Backbone interact. energy: -1.651 local terms energy: -129.824211 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -581.017537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.017537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.017537 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -179.751 Base-Backbone interact. energy: -0.989 local terms energy: -216.998334 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -522.059983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.059983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.059983 (E_RNA) where: Base-Base interactions energy: -324.111 where: short stacking energy: -172.691 Base-Backbone interact. energy: -1.590 local terms energy: -196.358312 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -462.286487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.286487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.286487 (E_RNA) where: Base-Base interactions energy: -270.674 where: short stacking energy: -136.496 Base-Backbone interact. energy: -1.333 local terms energy: -190.280020 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -440.184905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.184905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184905 (E_RNA) where: Base-Base interactions energy: -281.718 where: short stacking energy: -136.207 Base-Backbone interact. energy: 0.378 local terms energy: -158.844925 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -27.877 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -343.767112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.767112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.767112 (E_RNA) where: Base-Base interactions energy: -196.665 where: short stacking energy: -112.140 Base-Backbone interact. energy: 0.387 local terms energy: -147.489741 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -309.817009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.817009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.817009 (E_RNA) where: Base-Base interactions energy: -167.460 where: short stacking energy: -110.037 Base-Backbone interact. energy: 0.798 local terms energy: -143.155429 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -306.207489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.207489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.207489 (E_RNA) where: Base-Base interactions energy: -142.184 where: short stacking energy: -86.634 Base-Backbone interact. energy: -0.410 local terms energy: -163.613316 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -24.775 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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -259.676249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.676249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.676249 (E_RNA) where: Base-Base interactions energy: -106.421 where: short stacking energy: -74.713 Base-Backbone interact. energy: -0.085 local terms energy: -153.170550 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -216.366348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.366348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.366348 (E_RNA) where: Base-Base interactions energy: -100.167 where: short stacking energy: -60.543 Base-Backbone interact. energy: -1.096 local terms energy: -115.104075 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: 4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -192.358028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.358028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.358028 (E_RNA) where: Base-Base interactions energy: -70.615 where: short stacking energy: -55.539 Base-Backbone interact. energy: -1.806 local terms energy: -119.937697 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: 1.362 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -594.896439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896439 (E_RNA) where: Base-Base interactions energy: -374.801 where: short stacking energy: -180.822 Base-Backbone interact. energy: -1.756 local terms energy: -218.339098 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -46.277 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -530.587475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.587475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.587475 (E_RNA) where: Base-Base interactions energy: -329.878 where: short stacking energy: -160.513 Base-Backbone interact. energy: -1.098 local terms energy: -199.611944 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -476.340705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.340705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.340705 (E_RNA) where: Base-Base interactions energy: -305.180 where: short stacking energy: -129.821 Base-Backbone interact. energy: -1.357 local terms energy: -169.803689 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -451.295333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.295333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.295333 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.807 local terms energy: -182.371275 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -333.051436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.051436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.051436 (E_RNA) where: Base-Base interactions energy: -176.289 where: short stacking energy: -115.013 Base-Backbone interact. energy: 2.209 local terms energy: -158.971440 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -332.286461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.286461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.286461 (E_RNA) where: Base-Base interactions energy: -165.687 where: short stacking energy: -105.891 Base-Backbone interact. energy: -1.081 local terms energy: -165.517833 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -286.108259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.108259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.108259 (E_RNA) where: Base-Base interactions energy: -138.554 where: short stacking energy: -90.056 Base-Backbone interact. energy: -0.385 local terms energy: -147.168842 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -10.614 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -261.076246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.076246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.076246 (E_RNA) where: Base-Base interactions energy: -124.869 where: short stacking energy: -83.481 Base-Backbone interact. energy: -1.212 local terms energy: -134.995602 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -17.128 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: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.437408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.437408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.437408 (E_RNA) where: Base-Base interactions energy: -85.135 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.457 local terms energy: -134.844517 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -1.753 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -190.639568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.639568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.639568 (E_RNA) where: Base-Base interactions energy: -69.874 where: short stacking energy: -68.452 Base-Backbone interact. energy: 1.143 local terms energy: -121.908794 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -610.346487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.346487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346487 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -169.040 Base-Backbone interact. energy: -1.529 local terms energy: -215.230296 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -46.677 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -560.021869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021869 (E_RNA) where: Base-Base interactions energy: -343.624 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.118 local terms energy: -216.279808 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -493.606777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.606777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.606777 (E_RNA) where: Base-Base interactions energy: -308.205 where: short stacking energy: -139.585 Base-Backbone interact. energy: -0.369 local terms energy: -185.032757 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -475.317550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.317550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.317550 (E_RNA) where: Base-Base interactions energy: -302.749 where: short stacking energy: -134.253 Base-Backbone interact. energy: -3.043 local terms energy: -169.525460 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -347.900022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.900022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.900022 (E_RNA) where: Base-Base interactions energy: -179.759 where: short stacking energy: -111.925 Base-Backbone interact. energy: -3.162 local terms energy: -164.979868 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -321.589256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.589256 (E_RNA) where: Base-Base interactions energy: -161.827 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.712 local terms energy: -159.050723 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -270.063248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.063248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.063248 (E_RNA) where: Base-Base interactions energy: -141.910 where: short stacking energy: -84.761 Base-Backbone interact. energy: 0.413 local terms energy: -128.567142 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -274.254798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.254798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.254798 (E_RNA) where: Base-Base interactions energy: -116.503 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.045 local terms energy: -157.707653 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -206.239822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.239822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.239822 (E_RNA) where: Base-Base interactions energy: -78.332 where: short stacking energy: -76.188 Base-Backbone interact. energy: -0.095 local terms energy: -127.813461 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -4.278 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: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -207.486511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.486511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.486511 (E_RNA) where: Base-Base interactions energy: -84.897 where: short stacking energy: -60.107 Base-Backbone interact. energy: -1.128 local terms energy: -121.461222 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: 6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -605.952528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.952528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952528 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -175.497 Base-Backbone interact. energy: -1.745 local terms energy: -201.617132 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -31.141 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -562.915585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.915585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915585 (E_RNA) where: Base-Base interactions energy: -358.096 where: short stacking energy: -175.014 Base-Backbone interact. energy: -1.145 local terms energy: -203.674441 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -477.395443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.395443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.395443 (E_RNA) where: Base-Base interactions energy: -286.873 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.944 local terms energy: -189.578189 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -487.086749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.086749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.086749 (E_RNA) where: Base-Base interactions energy: -292.773 where: short stacking energy: -134.070 Base-Backbone interact. energy: 0.496 local terms energy: -194.809341 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -393.478762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.478762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.478762 (E_RNA) where: Base-Base interactions energy: -232.852 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.677 local terms energy: -159.950111 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -325.024886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.024886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024886 (E_RNA) where: Base-Base interactions energy: -154.422 where: short stacking energy: -98.818 Base-Backbone interact. energy: -2.372 local terms energy: -168.231473 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -282.481121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.481121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.481121 (E_RNA) where: Base-Base interactions energy: -135.267 where: short stacking energy: -97.451 Base-Backbone interact. energy: 0.418 local terms energy: -147.632121 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -227.796487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.796487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.796487 (E_RNA) where: Base-Base interactions energy: -90.590 where: short stacking energy: -89.311 Base-Backbone interact. energy: -1.826 local terms energy: -135.380655 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -302.749175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.749175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.749175 (E_RNA) where: Base-Base interactions energy: -171.929 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.826 local terms energy: -129.994427 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -238.567426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.567426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.567426 (E_RNA) where: Base-Base interactions energy: -109.301 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.594 local terms energy: -128.672521 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.822 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: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -597.774158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.774158 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -174.739 Base-Backbone interact. energy: 1.014 local terms energy: -193.240161 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -555.003355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.003355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003355 (E_RNA) where: Base-Base interactions energy: -341.776 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.926 local terms energy: -212.300906 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -509.720829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.720829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720829 (E_RNA) where: Base-Base interactions energy: -326.125 where: short stacking energy: -168.601 Base-Backbone interact. energy: -1.081 local terms energy: -182.514342 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -520.190876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.190876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.190876 (E_RNA) where: Base-Base interactions energy: -324.810 where: short stacking energy: -167.771 Base-Backbone interact. energy: -1.094 local terms energy: -194.286718 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -33.379 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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -443.227310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.227310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.227310 (E_RNA) where: Base-Base interactions energy: -271.878 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.458 local terms energy: -170.892068 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -17.009 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: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -332.209032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.209032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.209032 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -94.500 Base-Backbone interact. energy: -0.199 local terms energy: -152.363082 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -301.727857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.727857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.727857 (E_RNA) where: Base-Base interactions energy: -147.336 where: short stacking energy: -71.340 Base-Backbone interact. energy: -1.470 local terms energy: -152.921827 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -21.987 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -225.362027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.362027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.362027 (E_RNA) where: Base-Base interactions energy: -86.340 where: short stacking energy: -86.340 Base-Backbone interact. energy: 0.714 local terms energy: -139.735363 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -265.391294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.391294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.391294 (E_RNA) where: Base-Base interactions energy: -136.564 where: short stacking energy: -70.793 Base-Backbone interact. energy: 0.062 local terms energy: -128.889327 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -296.620780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.620780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.620780 (E_RNA) where: Base-Base interactions energy: -162.009 where: short stacking energy: -77.608 Base-Backbone interact. energy: 0.528 local terms energy: -135.140412 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -607.772649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.772649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772649 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -167.356 Base-Backbone interact. energy: -2.275 local terms energy: -208.973491 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -43.535 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -569.593958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.593958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593958 (E_RNA) where: Base-Base interactions energy: -356.082 where: short stacking energy: -165.473 Base-Backbone interact. energy: -1.995 local terms energy: -211.516256 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -484.818617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.818617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.818617 (E_RNA) where: Base-Base interactions energy: -324.070 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.187 local terms energy: -160.562340 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -468.841989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.841989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.841989 (E_RNA) where: Base-Base interactions energy: -290.514 where: short stacking energy: -151.762 Base-Backbone interact. energy: 2.627 local terms energy: -180.954687 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -33.710 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -448.829589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.829589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.829589 (E_RNA) where: Base-Base interactions energy: -274.632 where: short stacking energy: -148.323 Base-Backbone interact. energy: 1.332 local terms energy: -175.529966 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -31.831 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -374.452106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.452106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.452106 (E_RNA) where: Base-Base interactions energy: -208.600 where: short stacking energy: -103.771 Base-Backbone interact. energy: -0.784 local terms energy: -165.068045 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -317.621406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.621406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.621406 (E_RNA) where: Base-Base interactions energy: -163.721 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.464 local terms energy: -153.436287 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -15.237 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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -326.648566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.648566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.648566 (E_RNA) where: Base-Base interactions energy: -177.141 where: short stacking energy: -96.747 Base-Backbone interact. energy: 1.188 local terms energy: -150.694793 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -198.326405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.326405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.326405 (E_RNA) where: Base-Base interactions energy: -81.776 where: short stacking energy: -66.838 Base-Backbone interact. energy: 0.226 local terms energy: -116.776735 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: 7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -286.662122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.662122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.662122 (E_RNA) where: Base-Base interactions energy: -155.854 where: short stacking energy: -65.012 Base-Backbone interact. energy: 0.518 local terms energy: -131.325961 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: 8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -587.355648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.355648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355648 (E_RNA) where: Base-Base interactions energy: -354.844 where: short stacking energy: -181.682 Base-Backbone interact. energy: -1.956 local terms energy: -230.555391 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -585.682224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682224 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -160.940 Base-Backbone interact. energy: -1.114 local terms energy: -205.210369 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -532.919457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.919457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.919457 (E_RNA) where: Base-Base interactions energy: -337.148 where: short stacking energy: -169.697 Base-Backbone interact. energy: 0.466 local terms energy: -196.236729 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -441.459161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.459161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.459161 (E_RNA) where: Base-Base interactions energy: -272.464 where: short stacking energy: -120.602 Base-Backbone interact. energy: 0.572 local terms energy: -169.566363 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -487.728329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.728329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.728329 (E_RNA) where: Base-Base interactions energy: -310.529 where: short stacking energy: -135.664 Base-Backbone interact. energy: -1.880 local terms energy: -175.318863 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -417.777343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.777343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.777343 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -140.767 Base-Backbone interact. energy: 0.543 local terms energy: -173.149712 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -332.247321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.247321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.247321 (E_RNA) where: Base-Base interactions energy: -177.161 where: short stacking energy: -100.123 Base-Backbone interact. energy: -0.737 local terms energy: -154.350118 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -345.864401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.864401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.864401 (E_RNA) where: Base-Base interactions energy: -191.177 where: short stacking energy: -105.941 Base-Backbone interact. energy: 2.125 local terms energy: -156.811922 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -335.159247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.159247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.159247 (E_RNA) where: Base-Base interactions energy: -182.950 where: short stacking energy: -98.594 Base-Backbone interact. energy: 3.485 local terms energy: -155.694942 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -13.502 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -192.388410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.388410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.388410 (E_RNA) where: Base-Base interactions energy: -61.928 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.812 local terms energy: -129.647898 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: 5.374 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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -579.630490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630490 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -187.484 Base-Backbone interact. energy: -0.149 local terms energy: -232.200870 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -58.375 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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -593.941723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941723 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -185.986 Base-Backbone interact. energy: -1.698 local terms energy: -209.345623 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -49.060 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -521.295610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.295610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.295610 (E_RNA) where: Base-Base interactions energy: -315.741 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.871 local terms energy: -204.683034 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -546.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670100 (E_RNA) where: Base-Base interactions energy: -352.140 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.167 local terms energy: -194.363693 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -425.687432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.687432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.687432 (E_RNA) where: Base-Base interactions energy: -257.557 where: short stacking energy: -104.799 Base-Backbone interact. energy: 0.042 local terms energy: -168.173035 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -377.513910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.513910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513910 (E_RNA) where: Base-Base interactions energy: -206.943 where: short stacking energy: -114.778 Base-Backbone interact. energy: -1.298 local terms energy: -169.272989 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -358.153985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.153985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.153985 (E_RNA) where: Base-Base interactions energy: -196.886 where: short stacking energy: -84.609 Base-Backbone interact. energy: 2.949 local terms energy: -164.217082 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -322.258466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.258466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.258466 (E_RNA) where: Base-Base interactions energy: -181.018 where: short stacking energy: -108.279 Base-Backbone interact. energy: 0.332 local terms energy: -141.572283 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -307.687255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.687255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.687255 (E_RNA) where: Base-Base interactions energy: -162.950 where: short stacking energy: -86.419 Base-Backbone interact. energy: -1.270 local terms energy: -143.467046 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -4.981 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -190.508822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.508822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.508822 (E_RNA) where: Base-Base interactions energy: -53.056 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.895 local terms energy: -136.558175 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -2.831 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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -615.187004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.187004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.187004 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -183.524 Base-Backbone interact. energy: -3.590 local terms energy: -196.736904 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -39.698 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -568.843557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.843557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843557 (E_RNA) where: Base-Base interactions energy: -356.628 where: short stacking energy: -193.323 Base-Backbone interact. energy: -0.863 local terms energy: -211.352576 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -547.468818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.468818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468818 (E_RNA) where: Base-Base interactions energy: -344.063 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.970 local terms energy: -202.435905 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -37.037 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -496.150713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.150713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.150713 (E_RNA) where: Base-Base interactions energy: -327.591 where: short stacking energy: -149.682 Base-Backbone interact. energy: -1.872 local terms energy: -166.687468 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -30.341 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -436.304296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.304296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.304296 (E_RNA) where: Base-Base interactions energy: -261.145 where: short stacking energy: -155.792 Base-Backbone interact. energy: -1.865 local terms energy: -173.293941 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -423.433932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.433932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.433932 (E_RNA) where: Base-Base interactions energy: -262.776 where: short stacking energy: -112.674 Base-Backbone interact. energy: -1.834 local terms energy: -158.824128 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -373.922177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.922177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.922177 (E_RNA) where: Base-Base interactions energy: -212.997 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.703 local terms energy: -161.627557 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -312.900650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.900650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.900650 (E_RNA) where: Base-Base interactions energy: -161.305 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.057 local terms energy: -151.538807 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -294.689219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.689219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.689219 (E_RNA) where: Base-Base interactions energy: -159.297 where: short stacking energy: -83.265 Base-Backbone interact. energy: -1.219 local terms energy: -134.173404 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -215.777458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.777458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.777458 (E_RNA) where: Base-Base interactions energy: -76.309 where: short stacking energy: -76.226 Base-Backbone interact. energy: -0.496 local terms energy: -138.972472 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -639.715833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.715833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.715833 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -192.312 Base-Backbone interact. energy: 0.177 local terms energy: -209.275955 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -46.037 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -587.064381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064381 (E_RNA) where: Base-Base interactions energy: -378.479 where: short stacking energy: -188.876 Base-Backbone interact. energy: -1.325 local terms energy: -207.259866 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -553.740373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740373 (E_RNA) where: Base-Base interactions energy: -337.526 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.008 local terms energy: -216.206397 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -534.993929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.993929 (E_RNA) where: Base-Base interactions energy: -335.617 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.939 local terms energy: -198.437507 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -38.719 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: 19 Temperature: 1.100000 Total energy: -441.779256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.779256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.779256 (E_RNA) where: Base-Base interactions energy: -286.348 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.898 local terms energy: -154.533724 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -429.131539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.131539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.131539 (E_RNA) where: Base-Base interactions energy: -264.648 where: short stacking energy: -121.405 Base-Backbone interact. energy: -1.712 local terms energy: -162.771434 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -367.409425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.409425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.409425 (E_RNA) where: Base-Base interactions energy: -200.981 where: short stacking energy: -116.970 Base-Backbone interact. energy: -1.427 local terms energy: -165.000865 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -314.772555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.772555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.772555 (E_RNA) where: Base-Base interactions energy: -163.156 where: short stacking energy: -84.239 Base-Backbone interact. energy: 0.155 local terms energy: -151.771987 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -256.123279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.123279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.123279 (E_RNA) where: Base-Base interactions energy: -131.343 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.783 local terms energy: -123.997596 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -1.847 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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -203.179557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179557 (E_RNA) where: Base-Base interactions energy: -72.422 where: short stacking energy: -59.696 Base-Backbone interact. energy: -1.228 local terms energy: -129.529348 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -604.475749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.475749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475749 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -178.751 Base-Backbone interact. energy: -0.306 local terms energy: -233.350004 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -608.784056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.784056 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -173.015 Base-Backbone interact. energy: -1.243 local terms energy: -190.196281 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -558.258996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258996 (E_RNA) where: Base-Base interactions energy: -343.134 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.073 local terms energy: -215.052003 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -531.001555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.001555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001555 (E_RNA) where: Base-Base interactions energy: -330.229 where: short stacking energy: -164.783 Base-Backbone interact. energy: -1.478 local terms energy: -199.294174 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -475.122566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.122566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.122566 (E_RNA) where: Base-Base interactions energy: -291.777 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.651 local terms energy: -182.695186 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -24.557 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: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -431.008310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.008310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.008310 (E_RNA) where: Base-Base interactions energy: -266.232 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.942 local terms energy: -163.833657 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -34.755 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -350.196378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.196378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.196378 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -110.937 Base-Backbone interact. energy: -1.139 local terms energy: -141.226745 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -15.331 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -344.689922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.689922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.689922 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -107.217 Base-Backbone interact. energy: -0.550 local terms energy: -166.220913 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -22.274 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -228.736912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.736912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.736912 (E_RNA) where: Base-Base interactions energy: -92.290 where: short stacking energy: -90.452 Base-Backbone interact. energy: 1.888 local terms energy: -138.335202 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -228.411021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.411021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.411021 (E_RNA) where: Base-Base interactions energy: -110.734 where: short stacking energy: -71.426 Base-Backbone interact. energy: 2.096 local terms energy: -119.773231 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -627.748347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.748347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.748347 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -175.810 Base-Backbone interact. energy: -2.730 local terms energy: -216.570070 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -47.375 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -584.142641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142641 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -163.239 Base-Backbone interact. energy: -2.455 local terms energy: -215.153430 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -42.770 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: 21 Temperature: 1.000000 Total energy: -535.052154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.052154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052154 (E_RNA) where: Base-Base interactions energy: -336.513 where: short stacking energy: -157.961 Base-Backbone interact. energy: -1.945 local terms energy: -196.593983 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -515.671295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.671295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.671295 (E_RNA) where: Base-Base interactions energy: -324.042 where: short stacking energy: -154.142 Base-Backbone interact. energy: 2.355 local terms energy: -193.984352 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -37.586 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: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -501.817472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.817472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.817472 (E_RNA) where: Base-Base interactions energy: -326.873 where: short stacking energy: -160.336 Base-Backbone interact. energy: 1.040 local terms energy: -175.984590 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -455.188665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.188665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.188665 (E_RNA) where: Base-Base interactions energy: -271.245 where: short stacking energy: -138.370 Base-Backbone interact. energy: -0.919 local terms energy: -183.023974 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -355.954381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.954381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.954381 (E_RNA) where: Base-Base interactions energy: -213.734 where: short stacking energy: -100.310 Base-Backbone interact. energy: 0.338 local terms energy: -142.558282 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -345.144457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.144457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.144457 (E_RNA) where: Base-Base interactions energy: -189.827 where: short stacking energy: -88.898 Base-Backbone interact. energy: -1.931 local terms energy: -153.386807 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -207.612508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.612508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.612508 (E_RNA) where: Base-Base interactions energy: -78.743 where: short stacking energy: -53.343 Base-Backbone interact. energy: -0.409 local terms energy: -128.460619 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -21.491 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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -254.960322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.960322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.960322 (E_RNA) where: Base-Base interactions energy: -134.821 where: short stacking energy: -60.490 Base-Backbone interact. energy: -1.073 local terms energy: -119.066350 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -0.624 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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -641.410916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.410916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.410916 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -201.644 Base-Backbone interact. energy: -0.895 local terms energy: -241.906450 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -60.176 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -576.601529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601529 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -168.945 Base-Backbone interact. energy: -2.802 local terms energy: -195.396930 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -549.237629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237629 (E_RNA) where: Base-Base interactions energy: -365.702 where: short stacking energy: -168.386 Base-Backbone interact. energy: -1.671 local terms energy: -181.864516 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -477.949056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.949056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.949056 (E_RNA) where: Base-Base interactions energy: -272.299 where: short stacking energy: -148.709 Base-Backbone interact. energy: -2.180 local terms energy: -203.469918 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -514.458599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.458599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.458599 (E_RNA) where: Base-Base interactions energy: -349.215 where: short stacking energy: -139.811 Base-Backbone interact. energy: 2.924 local terms energy: -168.167780 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -28.267 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -460.906345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.906345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.906345 (E_RNA) where: Base-Base interactions energy: -290.195 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.595 local terms energy: -170.116146 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -390.923603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.923603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.923603 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.679 local terms energy: -157.537592 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -311.236475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.236475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.236475 (E_RNA) where: Base-Base interactions energy: -177.515 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.877 local terms energy: -132.844710 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -263.743548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.743548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.743548 (E_RNA) where: Base-Base interactions energy: -128.769 where: short stacking energy: -85.576 Base-Backbone interact. energy: -0.089 local terms energy: -134.886346 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -14.455 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: 22 Temperature: 1.350000 Total energy: -197.743636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.743636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.743636 (E_RNA) where: Base-Base interactions energy: -70.589 where: short stacking energy: -46.968 Base-Backbone interact. energy: -0.820 local terms energy: -126.335297 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: 7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -641.310315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.310315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.310315 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -182.223 Base-Backbone interact. energy: -0.398 local terms energy: -220.797937 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -609.308618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.308618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.308618 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -180.372 Base-Backbone interact. energy: 3.181 local terms energy: -218.125874 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -565.377306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377306 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -164.073 Base-Backbone interact. energy: -1.788 local terms energy: -199.981043 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -41.620 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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -524.570447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.570447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.570447 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -134.273 Base-Backbone interact. energy: -2.702 local terms energy: -181.028248 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -38.569 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: 23 Temperature: 1.100000 Total energy: -458.121792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.121792 (E_RNA) where: Base-Base interactions energy: -284.935 where: short stacking energy: -139.314 Base-Backbone interact. energy: -2.010 local terms energy: -171.176662 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -427.791457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.791457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.791457 (E_RNA) where: Base-Base interactions energy: -266.009 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.733 local terms energy: -161.049616 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -340.568030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.568030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.568030 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -109.281 Base-Backbone interact. energy: 0.209 local terms energy: -153.828229 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -366.108428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.108428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.108428 (E_RNA) where: Base-Base interactions energy: -209.776 where: short stacking energy: -99.089 Base-Backbone interact. energy: -1.177 local terms energy: -155.155722 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -204.458894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.458894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.458894 (E_RNA) where: Base-Base interactions energy: -83.300 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.274 local terms energy: -120.885218 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -1.893 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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -185.920103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.920103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.920103 (E_RNA) where: Base-Base interactions energy: -73.658 where: short stacking energy: -45.059 Base-Backbone interact. energy: 0.520 local terms energy: -112.781937 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: 8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -675.637225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.637225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.637225 (E_RNA) where: Base-Base interactions energy: -467.371 where: short stacking energy: -175.045 Base-Backbone interact. energy: 0.361 local terms energy: -208.626804 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -28.220 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -613.951878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.951878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.951878 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -176.563 Base-Backbone interact. energy: 0.221 local terms energy: -216.603193 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -549.569829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.569829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.569829 (E_RNA) where: Base-Base interactions energy: -351.140 where: short stacking energy: -159.630 Base-Backbone interact. energy: -3.198 local terms energy: -195.231421 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -548.840261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.840261 (E_RNA) where: Base-Base interactions energy: -345.785 where: short stacking energy: -158.801 Base-Backbone interact. energy: -2.134 local terms energy: -200.921876 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -46.972 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -443.926717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.926717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.926717 (E_RNA) where: Base-Base interactions energy: -259.634 where: short stacking energy: -132.766 Base-Backbone interact. energy: -1.467 local terms energy: -182.825712 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -33.790 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: 24 Temperature: 1.150000 Total energy: -401.691367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.691367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.691367 (E_RNA) where: Base-Base interactions energy: -234.536 where: short stacking energy: -113.018 Base-Backbone interact. energy: 1.905 local terms energy: -169.059449 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -423.690737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.690737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.690737 (E_RNA) where: Base-Base interactions energy: -266.727 where: short stacking energy: -112.061 Base-Backbone interact. energy: 0.772 local terms energy: -157.735844 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -316.300128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.300128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.300128 (E_RNA) where: Base-Base interactions energy: -168.751 where: short stacking energy: -88.740 Base-Backbone interact. energy: 0.131 local terms energy: -147.679922 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -244.907148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.907148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.907148 (E_RNA) where: Base-Base interactions energy: -112.817 where: short stacking energy: -67.342 Base-Backbone interact. energy: -1.369 local terms energy: -130.720725 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -8.117 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: 24 Temperature: 1.350000 Total energy: -205.142348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.142348 (E_RNA) where: Base-Base interactions energy: -87.584 where: short stacking energy: -26.328 Base-Backbone interact. energy: -0.982 local terms energy: -116.576718 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: 19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -700.926560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.926560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.926560 (E_RNA) where: Base-Base interactions energy: -478.507 where: short stacking energy: -194.340 Base-Backbone interact. energy: -1.064 local terms energy: -221.355111 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -52.066 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: 25 Temperature: 0.950000 Total energy: -626.578032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.578032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.578032 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -182.078 Base-Backbone interact. energy: -0.395 local terms energy: -218.090264 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -48.615 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -544.542984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542984 (E_RNA) where: Base-Base interactions energy: -348.821 where: short stacking energy: -151.252 Base-Backbone interact. energy: -2.293 local terms energy: -193.429244 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -571.777809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.777809 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.432 local terms energy: -202.302326 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -464.678493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.678493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.678493 (E_RNA) where: Base-Base interactions energy: -273.329 where: short stacking energy: -141.204 Base-Backbone interact. energy: 0.359 local terms energy: -191.708835 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -41.802 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -419.623537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.623537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.623537 (E_RNA) where: Base-Base interactions energy: -257.336 where: short stacking energy: -121.027 Base-Backbone interact. energy: 0.401 local terms energy: -162.688477 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -408.605600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.605600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.605600 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -136.735 Base-Backbone interact. energy: -0.417 local terms energy: -161.391892 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -29.474 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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -315.554465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.554465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.554465 (E_RNA) where: Base-Base interactions energy: -177.189 where: short stacking energy: -109.532 Base-Backbone interact. energy: 1.414 local terms energy: -139.778792 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -218.490965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.490965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.490965 (E_RNA) where: Base-Base interactions energy: -66.839 where: short stacking energy: -53.915 Base-Backbone interact. energy: 0.641 local terms energy: -152.292931 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -206.100081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.100081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.100081 (E_RNA) where: Base-Base interactions energy: -70.833 where: short stacking energy: -50.185 Base-Backbone interact. energy: -0.317 local terms energy: -134.949577 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -674.806682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.806682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.806682 (E_RNA) where: Base-Base interactions energy: -454.435 where: short stacking energy: -206.677 Base-Backbone interact. energy: -2.685 local terms energy: -217.686644 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -58.869 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: 26 Temperature: 0.950000 Total energy: -620.493179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.493179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.493179 (E_RNA) where: Base-Base interactions energy: -407.829 where: short stacking energy: -190.361 Base-Backbone interact. energy: -0.476 local terms energy: -212.187950 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -591.205025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205025 (E_RNA) where: Base-Base interactions energy: -379.629 where: short stacking energy: -184.597 Base-Backbone interact. energy: -0.963 local terms energy: -210.612488 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -56.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -507.617498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.617498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.617498 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -148.721 Base-Backbone interact. energy: -1.160 local terms energy: -192.008559 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -464.396941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.396941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.396941 (E_RNA) where: Base-Base interactions energy: -266.897 where: short stacking energy: -136.699 Base-Backbone interact. energy: -2.079 local terms energy: -195.421103 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -37.985 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -432.854962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.854962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.854962 (E_RNA) where: Base-Base interactions energy: -261.940 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.372 local terms energy: -170.543570 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -18.821 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -393.621648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.621648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621648 (E_RNA) where: Base-Base interactions energy: -225.043 where: short stacking energy: -124.318 Base-Backbone interact. energy: -1.510 local terms energy: -167.068856 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -333.316903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.316903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.316903 (E_RNA) where: Base-Base interactions energy: -184.443 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.486 local terms energy: -148.387781 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -218.083296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.083296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.083296 (E_RNA) where: Base-Base interactions energy: -95.600 where: short stacking energy: -63.759 Base-Backbone interact. energy: -1.863 local terms energy: -120.620411 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: 2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -204.412608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.412608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.412608 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -72.727 Base-Backbone interact. energy: 0.096 local terms energy: -118.187731 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -12.004 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -678.057756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.057756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.057756 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -204.088 Base-Backbone interact. energy: -1.245 local terms energy: -241.336351 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -58.258 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: 27 Temperature: 0.950000 Total energy: -617.878223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.878223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.878223 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -196.440 Base-Backbone interact. energy: -1.022 local terms energy: -205.032164 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -581.398360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.398360 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -190.502 Base-Backbone interact. energy: -2.048 local terms energy: -213.305544 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -50.495 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -540.740842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740842 (E_RNA) where: Base-Base interactions energy: -332.943 where: short stacking energy: -169.780 Base-Backbone interact. energy: -1.241 local terms energy: -206.556591 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -452.176814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.176814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.176814 (E_RNA) where: Base-Base interactions energy: -280.016 where: short stacking energy: -134.557 Base-Backbone interact. energy: -1.234 local terms energy: -170.926709 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -452.905003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.905003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.905003 (E_RNA) where: Base-Base interactions energy: -274.690 where: short stacking energy: -131.970 Base-Backbone interact. energy: 0.920 local terms energy: -179.134909 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -22.003 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: 27 Temperature: 1.200000 Total energy: -344.890026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.890026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.890026 (E_RNA) where: Base-Base interactions energy: -185.555 where: short stacking energy: -101.855 Base-Backbone interact. energy: -1.078 local terms energy: -158.256993 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -307.878871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.878871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.878871 (E_RNA) where: Base-Base interactions energy: -165.760 where: short stacking energy: -89.237 Base-Backbone interact. energy: 0.298 local terms energy: -142.416970 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -240.702676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.702676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.702676 (E_RNA) where: Base-Base interactions energy: -107.017 where: short stacking energy: -65.545 Base-Backbone interact. energy: 0.223 local terms energy: -133.908422 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: 3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -187.453698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.453698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.453698 (E_RNA) where: Base-Base interactions energy: -69.799 where: short stacking energy: -58.530 Base-Backbone interact. energy: 0.537 local terms energy: -118.192236 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: 12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -681.515127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.515127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.515127 (E_RNA) where: Base-Base interactions energy: -467.767 where: short stacking energy: -217.749 Base-Backbone interact. energy: -0.375 local terms energy: -213.373629 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -610.173133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.173133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173133 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.258 local terms energy: -219.715660 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -567.884370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.884370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884370 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -181.109 Base-Backbone interact. energy: -1.061 local terms energy: -196.439513 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -556.661776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661776 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -176.589 Base-Backbone interact. energy: 0.168 local terms energy: -185.347329 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -460.346867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.346867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.346867 (E_RNA) where: Base-Base interactions energy: -287.288 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.838 local terms energy: -172.220523 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -16.868 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: 28 Temperature: 1.150000 Total energy: -422.940836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.940836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.940836 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -123.107 Base-Backbone interact. energy: 1.141 local terms energy: -169.674466 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -368.730493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.730493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.730493 (E_RNA) where: Base-Base interactions energy: -205.772 where: short stacking energy: -116.393 Base-Backbone interact. energy: 0.148 local terms energy: -163.106706 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -331.196278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.196278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.196278 (E_RNA) where: Base-Base interactions energy: -184.435 where: short stacking energy: -97.841 Base-Backbone interact. energy: 4.876 local terms energy: -151.637909 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -238.760250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.760250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.760250 (E_RNA) where: Base-Base interactions energy: -108.292 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.540 local terms energy: -129.928851 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -190.640807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.640807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.640807 (E_RNA) where: Base-Base interactions energy: -56.956 where: short stacking energy: -53.701 Base-Backbone interact. energy: -0.420 local terms energy: -133.265065 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: 2.938 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -692.169589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.169589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.169589 (E_RNA) where: Base-Base interactions energy: -464.303 where: short stacking energy: -203.648 Base-Backbone interact. energy: -0.364 local terms energy: -227.502566 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -603.384035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.384035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384035 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -184.166 Base-Backbone interact. energy: -1.338 local terms energy: -209.176829 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -44.484 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -566.058184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058184 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.764 local terms energy: -211.103619 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -574.213983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213983 (E_RNA) where: Base-Base interactions energy: -359.558 where: short stacking energy: -177.914 Base-Backbone interact. energy: -0.592 local terms energy: -214.064636 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -53.406 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -502.054686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.054686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054686 (E_RNA) where: Base-Base interactions energy: -309.859 where: short stacking energy: -143.166 Base-Backbone interact. energy: -1.486 local terms energy: -190.709524 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -443.973593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.973593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.973593 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -131.465 Base-Backbone interact. energy: -1.522 local terms energy: -176.387645 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -326.149545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.149545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.149545 (E_RNA) where: Base-Base interactions energy: -177.483 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.822 local terms energy: -147.845058 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -336.971547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.971547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.971547 (E_RNA) where: Base-Base interactions energy: -197.581 where: short stacking energy: -104.682 Base-Backbone interact. energy: -1.096 local terms energy: -138.294221 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -15.490 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -208.446373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.446373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.446373 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -67.684 Base-Backbone interact. energy: -0.050 local terms energy: -137.299075 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -203.274530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.274530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.274530 (E_RNA) where: Base-Base interactions energy: -66.979 where: short stacking energy: -51.376 Base-Backbone interact. energy: 2.636 local terms energy: -138.931622 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: 5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -694.486779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.486779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.486779 (E_RNA) where: Base-Base interactions energy: -474.245 where: short stacking energy: -201.570 Base-Backbone interact. energy: -0.717 local terms energy: -219.524279 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -52.070 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: 30 Temperature: 0.950000 Total energy: -599.243556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243556 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -182.820 Base-Backbone interact. energy: 0.131 local terms energy: -202.151199 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -33.851 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -599.438780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438780 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -173.787 Base-Backbone interact. energy: 0.292 local terms energy: -221.113867 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -569.015668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015668 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.293 local terms energy: -192.059745 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -520.245949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.245949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.245949 (E_RNA) where: Base-Base interactions energy: -328.946 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.786 local terms energy: -190.513831 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -438.913356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.913356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.913356 (E_RNA) where: Base-Base interactions energy: -261.714 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.965 local terms energy: -176.234269 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -28.297 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -352.083882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.083882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.083882 (E_RNA) where: Base-Base interactions energy: -193.007 where: short stacking energy: -102.976 Base-Backbone interact. energy: 0.361 local terms energy: -159.437068 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -310.653724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.653724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.653724 (E_RNA) where: Base-Base interactions energy: -174.977 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.769 local terms energy: -134.907084 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -221.021113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.021113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.021113 (E_RNA) where: Base-Base interactions energy: -79.019 where: short stacking energy: -75.312 Base-Backbone interact. energy: -0.367 local terms energy: -141.634894 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -249.438718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.438718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.438718 (E_RNA) where: Base-Base interactions energy: -132.631 where: short stacking energy: -94.334 Base-Backbone interact. energy: 0.687 local terms energy: -117.495358 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -681.040926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.040926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.040926 (E_RNA) where: Base-Base interactions energy: -460.879 where: short stacking energy: -205.151 Base-Backbone interact. energy: -1.675 local terms energy: -218.486461 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -623.719715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.719715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.719715 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -177.132 Base-Backbone interact. energy: -2.248 local terms energy: -204.480996 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -590.993743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993743 (E_RNA) where: Base-Base interactions energy: -385.751 where: short stacking energy: -181.941 Base-Backbone interact. energy: -2.551 local terms energy: -202.691811 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -557.249208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249208 (E_RNA) where: Base-Base interactions energy: -350.298 where: short stacking energy: -154.573 Base-Backbone interact. energy: -1.329 local terms energy: -205.622333 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -512.659189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.659189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.659189 (E_RNA) where: Base-Base interactions energy: -317.865 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.225 local terms energy: -194.569742 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -404.062300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.062300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.062300 (E_RNA) where: Base-Base interactions energy: -244.645 where: short stacking energy: -119.132 Base-Backbone interact. energy: 1.493 local terms energy: -160.910396 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -393.345910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.345910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.345910 (E_RNA) where: Base-Base interactions energy: -220.708 where: short stacking energy: -134.042 Base-Backbone interact. energy: 0.639 local terms energy: -173.277065 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -277.096927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.096927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.096927 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.099 local terms energy: -140.364993 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -220.299121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.299121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.299121 (E_RNA) where: Base-Base interactions energy: -90.769 where: short stacking energy: -70.731 Base-Backbone interact. energy: 5.370 local terms energy: -134.900424 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: 4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -208.344136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.344136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.344136 (E_RNA) where: Base-Base interactions energy: -97.001 where: short stacking energy: -58.669 Base-Backbone interact. energy: 1.013 local terms energy: -112.355994 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: 2.966 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: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -703.894930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.894930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.894930 (E_RNA) where: Base-Base interactions energy: -474.977 where: short stacking energy: -215.461 Base-Backbone interact. energy: -1.364 local terms energy: -227.553839 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -655.131379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.131379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.131379 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -201.915 Base-Backbone interact. energy: -1.051 local terms energy: -207.635674 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -55.316 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -577.941049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.941049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941049 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -180.102 Base-Backbone interact. energy: -1.067 local terms energy: -189.155661 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -564.646772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.646772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646772 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -164.759 Base-Backbone interact. energy: -1.700 local terms energy: -186.230769 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -521.025440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.025440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025440 (E_RNA) where: Base-Base interactions energy: -324.555 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.498 local terms energy: -195.972046 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -37.897 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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -441.844604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.844604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.844604 (E_RNA) where: Base-Base interactions energy: -280.538 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.855 local terms energy: -160.452480 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -369.618018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.618018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.618018 (E_RNA) where: Base-Base interactions energy: -184.028 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.954 local terms energy: -184.636463 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -224.622849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.622849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.622849 (E_RNA) where: Base-Base interactions energy: -106.470 where: short stacking energy: -68.973 Base-Backbone interact. energy: 0.026 local terms energy: -118.179318 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: 5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -207.027197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.027197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.027197 (E_RNA) where: Base-Base interactions energy: -79.427 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.665 local terms energy: -126.935172 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: 6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -198.775518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.775518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.775518 (E_RNA) where: Base-Base interactions energy: -80.738 where: short stacking energy: -54.808 Base-Backbone interact. energy: -0.827 local terms energy: -117.210558 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -2.437 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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -704.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.610156 (E_RNA) where: Base-Base interactions energy: -479.593 where: short stacking energy: -207.095 Base-Backbone interact. energy: -1.542 local terms energy: -223.474911 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -61.166 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -649.793200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.793200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.793200 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -191.898 Base-Backbone interact. energy: -1.387 local terms energy: -223.441834 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -573.287126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287126 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -179.215 Base-Backbone interact. energy: -1.293 local terms energy: -195.529867 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -558.514075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514075 (E_RNA) where: Base-Base interactions energy: -377.675 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.179 local terms energy: -180.659868 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -502.587583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.587583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.587583 (E_RNA) where: Base-Base interactions energy: -323.239 where: short stacking energy: -157.302 Base-Backbone interact. energy: 2.918 local terms energy: -182.266746 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -455.090397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.090397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.090397 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -138.731 Base-Backbone interact. energy: -0.626 local terms energy: -189.627467 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -21.793 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -400.833860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.833860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.833860 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.955 local terms energy: -163.977592 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -231.554861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.554861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.554861 (E_RNA) where: Base-Base interactions energy: -93.567 where: short stacking energy: -69.516 Base-Backbone interact. energy: -1.176 local terms energy: -136.812367 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -319.523760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.523760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.523760 (E_RNA) where: Base-Base interactions energy: -151.922 where: short stacking energy: -97.786 Base-Backbone interact. energy: -0.739 local terms energy: -166.862969 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -193.302099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.302099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.302099 (E_RNA) where: Base-Base interactions energy: -57.319 where: short stacking energy: -53.217 Base-Backbone interact. energy: 1.412 local terms energy: -137.395082 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -682.372021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.372021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.372021 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -205.021 Base-Backbone interact. energy: -0.624 local terms energy: -239.448221 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -60.661 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -669.746102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.746102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.746102 (E_RNA) where: Base-Base interactions energy: -450.324 where: short stacking energy: -192.598 Base-Backbone interact. energy: 2.041 local terms energy: -221.463526 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -583.533565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533565 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -164.055 Base-Backbone interact. energy: -1.042 local terms energy: -206.100141 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -505.039594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.039594 (E_RNA) where: Base-Base interactions energy: -315.687 where: short stacking energy: -141.740 Base-Backbone interact. energy: -2.344 local terms energy: -187.008746 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.307 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -455.796325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.796325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.796325 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -130.080 Base-Backbone interact. energy: 1.227 local terms energy: -186.703787 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -35.543 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -529.668847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668847 (E_RNA) where: Base-Base interactions energy: -333.243 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.147 local terms energy: -196.278433 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -396.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.200043 (E_RNA) where: Base-Base interactions energy: -231.968 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.600 local terms energy: -163.632866 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -229.341724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.341724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.341724 (E_RNA) where: Base-Base interactions energy: -78.777 where: short stacking energy: -72.779 Base-Backbone interact. energy: 0.196 local terms energy: -150.760983 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -8.596 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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -266.815461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.815461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.815461 (E_RNA) where: Base-Base interactions energy: -140.632 where: short stacking energy: -93.256 Base-Backbone interact. energy: -0.503 local terms energy: -125.680567 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -209.581257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.581257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.581257 (E_RNA) where: Base-Base interactions energy: -64.902 where: short stacking energy: -56.411 Base-Backbone interact. energy: -0.211 local terms energy: -144.467714 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -673.680518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.680518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.680518 (E_RNA) where: Base-Base interactions energy: -456.870 where: short stacking energy: -195.012 Base-Backbone interact. energy: -1.022 local terms energy: -215.788252 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -673.208456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.208456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.208456 (E_RNA) where: Base-Base interactions energy: -451.940 where: short stacking energy: -190.851 Base-Backbone interact. energy: -0.565 local terms energy: -220.703882 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -596.509773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509773 (E_RNA) where: Base-Base interactions energy: -390.858 where: short stacking energy: -181.011 Base-Backbone interact. energy: 1.563 local terms energy: -207.215135 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.480 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -557.703608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703608 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -175.398 Base-Backbone interact. energy: 2.271 local terms energy: -194.764425 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -31.433 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -454.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.743720 (E_RNA) where: Base-Base interactions energy: -275.973 where: short stacking energy: -145.351 Base-Backbone interact. energy: -1.037 local terms energy: -177.733893 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -516.104203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.104203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104203 (E_RNA) where: Base-Base interactions energy: -316.594 where: short stacking energy: -159.411 Base-Backbone interact. energy: -1.331 local terms energy: -198.179387 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -45.921 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -400.073303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.073303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.073303 (E_RNA) where: Base-Base interactions energy: -260.909 where: short stacking energy: -122.195 Base-Backbone interact. energy: -2.166 local terms energy: -136.998187 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -12.989 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: 35 Temperature: 1.250000 Total energy: -257.678484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.678484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.678484 (E_RNA) where: Base-Base interactions energy: -111.274 where: short stacking energy: -77.159 Base-Backbone interact. energy: -1.053 local terms energy: -145.351463 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.319 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -251.497195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.497195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.497195 (E_RNA) where: Base-Base interactions energy: -131.859 where: short stacking energy: -90.062 Base-Backbone interact. energy: 2.659 local terms energy: -122.296916 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -185.179667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.179667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.179667 (E_RNA) where: Base-Base interactions energy: -67.376 where: short stacking energy: -55.517 Base-Backbone interact. energy: 2.662 local terms energy: -120.465273 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: 11.330 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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -693.709414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.709414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.709414 (E_RNA) where: Base-Base interactions energy: -462.529 where: short stacking energy: -206.652 Base-Backbone interact. energy: -0.547 local terms energy: -230.633207 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -53.382 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -669.360227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.360227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.360227 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -201.147 Base-Backbone interact. energy: -4.197 local terms energy: -235.224582 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -66.173 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -585.717457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717457 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -170.390 Base-Backbone interact. energy: 1.183 local terms energy: -205.582286 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -31.612 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: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -519.345857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.345857 (E_RNA) where: Base-Base interactions energy: -330.732 where: short stacking energy: -163.158 Base-Backbone interact. energy: 4.330 local terms energy: -192.943337 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -530.745269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.745269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.745269 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.344 local terms energy: -186.369672 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -415.240139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.240139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.240139 (E_RNA) where: Base-Base interactions energy: -251.023 where: short stacking energy: -133.377 Base-Backbone interact. energy: -1.477 local terms energy: -162.739833 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -386.464371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.464371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.464371 (E_RNA) where: Base-Base interactions energy: -227.135 where: short stacking energy: -111.890 Base-Backbone interact. energy: 2.154 local terms energy: -161.483083 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -255.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.447320 (E_RNA) where: Base-Base interactions energy: -119.714 where: short stacking energy: -65.079 Base-Backbone interact. energy: -0.284 local terms energy: -135.449682 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -202.774652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.774652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.774652 (E_RNA) where: Base-Base interactions energy: -60.838 where: short stacking energy: -58.225 Base-Backbone interact. energy: -0.293 local terms energy: -141.643566 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -221.368198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.368198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.368198 (E_RNA) where: Base-Base interactions energy: -78.111 where: short stacking energy: -56.504 Base-Backbone interact. energy: -0.849 local terms energy: -142.408347 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -711.754199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.754199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.754199 (E_RNA) where: Base-Base interactions energy: -476.415 where: short stacking energy: -214.078 Base-Backbone interact. energy: -0.093 local terms energy: -235.245661 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -58.108 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -661.234149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.234149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.234149 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -194.843 Base-Backbone interact. energy: -0.678 local terms energy: -225.203617 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -52.973 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -588.688223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688223 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -177.977 Base-Backbone interact. energy: 0.873 local terms energy: -193.245110 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -551.079603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079603 (E_RNA) where: Base-Base interactions energy: -335.804 where: short stacking energy: -172.415 Base-Backbone interact. energy: -1.689 local terms energy: -213.587192 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.141 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -505.984255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.984255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.984255 (E_RNA) where: Base-Base interactions energy: -320.077 where: short stacking energy: -166.892 Base-Backbone interact. energy: -1.797 local terms energy: -184.110722 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -36.793 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -386.625299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.625299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.625299 (E_RNA) where: Base-Base interactions energy: -215.736 where: short stacking energy: -127.954 Base-Backbone interact. energy: -1.091 local terms energy: -169.798584 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -395.953953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.953953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.953953 (E_RNA) where: Base-Base interactions energy: -243.039 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.538 local terms energy: -152.376673 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -215.153030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.153030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.153030 (E_RNA) where: Base-Base interactions energy: -86.835 where: short stacking energy: -75.085 Base-Backbone interact. energy: 0.858 local terms energy: -129.176176 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -250.497427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.497427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.497427 (E_RNA) where: Base-Base interactions energy: -116.867 where: short stacking energy: -70.401 Base-Backbone interact. energy: 0.414 local terms energy: -134.044683 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -4.434 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -187.649469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.649469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.649469 (E_RNA) where: Base-Base interactions energy: -52.211 where: short stacking energy: -38.380 Base-Backbone interact. energy: 0.955 local terms energy: -136.393654 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: 8.541 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -705.982357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.982357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.982357 (E_RNA) where: Base-Base interactions energy: -486.404 where: short stacking energy: -213.361 Base-Backbone interact. energy: -0.213 local terms energy: -219.365635 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -635.242757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.242757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.242757 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -186.785 Base-Backbone interact. energy: 0.070 local terms energy: -208.232400 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -54.179 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -591.279204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.279204 (E_RNA) where: Base-Base interactions energy: -394.944 where: short stacking energy: -171.372 Base-Backbone interact. energy: 0.235 local terms energy: -196.569933 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -565.489639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489639 (E_RNA) where: Base-Base interactions energy: -380.157 where: short stacking energy: -183.781 Base-Backbone interact. energy: -0.384 local terms energy: -184.948208 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -434.739534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.739534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.739534 (E_RNA) where: Base-Base interactions energy: -266.784 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.094 local terms energy: -167.860816 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -430.498987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.498987 (E_RNA) where: Base-Base interactions energy: -268.869 where: short stacking energy: -136.789 Base-Backbone interact. energy: 1.769 local terms energy: -163.399486 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -390.055373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.055373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.055373 (E_RNA) where: Base-Base interactions energy: -227.960 where: short stacking energy: -114.479 Base-Backbone interact. energy: 0.539 local terms energy: -162.634136 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -25.525 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -259.108559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.108559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.108559 (E_RNA) where: Base-Base interactions energy: -115.209 where: short stacking energy: -75.540 Base-Backbone interact. energy: -0.802 local terms energy: -143.097621 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -9.391 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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -239.997376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.997376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.997376 (E_RNA) where: Base-Base interactions energy: -96.204 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.269 local terms energy: -143.523599 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -203.257017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.257017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.257017 (E_RNA) where: Base-Base interactions energy: -73.402 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.270 local terms energy: -129.584991 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -721.811033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.811033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.811033 (E_RNA) where: Base-Base interactions energy: -488.236 where: short stacking energy: -214.557 Base-Backbone interact. energy: -1.089 local terms energy: -232.485901 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -651.227257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.227257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.227257 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -187.279 Base-Backbone interact. energy: -2.318 local terms energy: -224.328409 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -55.785 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -588.195155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.195155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.195155 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -171.394 Base-Backbone interact. energy: -1.381 local terms energy: -200.325939 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -554.159194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.159194 (E_RNA) where: Base-Base interactions energy: -354.335 where: short stacking energy: -180.731 Base-Backbone interact. energy: 0.571 local terms energy: -200.394606 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -422.334384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.334384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.334384 (E_RNA) where: Base-Base interactions energy: -245.236 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.315 local terms energy: -176.783004 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -430.867177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.867177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.867177 (E_RNA) where: Base-Base interactions energy: -257.146 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.545 local terms energy: -173.176760 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -375.648396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.648396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.648396 (E_RNA) where: Base-Base interactions energy: -214.648 where: short stacking energy: -115.037 Base-Backbone interact. energy: -1.061 local terms energy: -159.939166 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -231.522781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.522781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.522781 (E_RNA) where: Base-Base interactions energy: -89.058 where: short stacking energy: -86.790 Base-Backbone interact. energy: 0.884 local terms energy: -143.348487 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -212.485107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.485107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.485107 (E_RNA) where: Base-Base interactions energy: -88.865 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.318 local terms energy: -123.301909 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: 3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -213.286379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.286379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.286379 (E_RNA) where: Base-Base interactions energy: -77.337 where: short stacking energy: -63.926 Base-Backbone interact. energy: -0.744 local terms energy: -135.205425 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: 4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -727.222113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.222113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.222113 (E_RNA) where: Base-Base interactions energy: -477.386 where: short stacking energy: -219.067 Base-Backbone interact. energy: -0.634 local terms energy: -249.202419 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -646.752790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.752790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.752790 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -194.662 Base-Backbone interact. energy: 1.470 local terms energy: -218.472395 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -576.772567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772567 (E_RNA) where: Base-Base interactions energy: -365.029 where: short stacking energy: -182.296 Base-Backbone interact. energy: -0.270 local terms energy: -211.473385 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -569.796295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796295 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -161.539 Base-Backbone interact. energy: -1.133 local terms energy: -202.265491 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -46.491 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -452.385764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.385764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.385764 (E_RNA) where: Base-Base interactions energy: -280.986 where: short stacking energy: -135.240 Base-Backbone interact. energy: -0.439 local terms energy: -170.961028 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -429.614573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.614573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.614573 (E_RNA) where: Base-Base interactions energy: -225.566 where: short stacking energy: -107.327 Base-Backbone interact. energy: 0.027 local terms energy: -204.075837 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -386.690379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.690379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.690379 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -121.303 Base-Backbone interact. energy: 0.202 local terms energy: -163.584106 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -27.463 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -228.595756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.595756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.595756 (E_RNA) where: Base-Base interactions energy: -108.249 where: short stacking energy: -75.108 Base-Backbone interact. energy: 1.802 local terms energy: -122.148559 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -216.847131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.847131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.847131 (E_RNA) where: Base-Base interactions energy: -73.211 where: short stacking energy: -66.312 Base-Backbone interact. energy: 2.929 local terms energy: -146.564932 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -2.000 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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -186.593941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593941 (E_RNA) where: Base-Base interactions energy: -67.529 where: short stacking energy: -52.154 Base-Backbone interact. energy: 2.768 local terms energy: -121.833043 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: 5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -712.680453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.680453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.680453 (E_RNA) where: Base-Base interactions energy: -486.208 where: short stacking energy: -206.351 Base-Backbone interact. energy: -1.127 local terms energy: -225.344700 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -651.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.322344 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -191.652 Base-Backbone interact. energy: 3.951 local terms energy: -224.233966 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -58.912 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: 41 Temperature: 1.000000 Total energy: -570.250377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250377 (E_RNA) where: Base-Base interactions energy: -360.232 where: short stacking energy: -188.314 Base-Backbone interact. energy: 0.532 local terms energy: -210.551119 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -30.041 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -503.261446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.261446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.261446 (E_RNA) where: Base-Base interactions energy: -310.270 where: short stacking energy: -154.286 Base-Backbone interact. energy: 1.221 local terms energy: -194.211754 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -527.468051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.468051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468051 (E_RNA) where: Base-Base interactions energy: -341.190 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.129 local terms energy: -186.149253 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -411.399197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.399197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.399197 (E_RNA) where: Base-Base interactions energy: -250.678 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.584 local terms energy: -160.137470 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -18.825 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -382.273094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.273094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.273094 (E_RNA) where: Base-Base interactions energy: -220.603 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.588 local terms energy: -161.082466 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -271.444641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.444641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.444641 (E_RNA) where: Base-Base interactions energy: -126.246 where: short stacking energy: -94.885 Base-Backbone interact. energy: -1.509 local terms energy: -143.689136 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -207.605611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.605611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.605611 (E_RNA) where: Base-Base interactions energy: -74.538 where: short stacking energy: -55.523 Base-Backbone interact. energy: 1.796 local terms energy: -134.863140 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: 6.994 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -185.766716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.766716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.766716 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -49.171 Base-Backbone interact. energy: -1.363 local terms energy: -117.747553 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: 11.874 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -694.499830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.499830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.499830 (E_RNA) where: Base-Base interactions energy: -473.907 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.881 local terms energy: -219.711579 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -672.635356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.635356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.635356 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -203.999 Base-Backbone interact. energy: -1.429 local terms energy: -239.685938 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -543.816586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.816586 (E_RNA) where: Base-Base interactions energy: -346.118 where: short stacking energy: -176.197 Base-Backbone interact. energy: -1.774 local terms energy: -195.925042 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -564.765936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.765936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765936 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -166.739 Base-Backbone interact. energy: 1.192 local terms energy: -201.396993 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -531.234036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.234036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.234036 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -170.732 Base-Backbone interact. energy: 0.951 local terms energy: -200.098345 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -416.519833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.519833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.519833 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -143.263 Base-Backbone interact. energy: 2.968 local terms energy: -179.021176 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -379.044851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.044851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.044851 (E_RNA) where: Base-Base interactions energy: -215.509 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.388 local terms energy: -163.148604 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -277.239078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.239078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.239078 (E_RNA) where: Base-Base interactions energy: -129.789 where: short stacking energy: -82.589 Base-Backbone interact. energy: -0.774 local terms energy: -146.676563 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -14.281 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -209.765917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.765917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.765917 (E_RNA) where: Base-Base interactions energy: -70.523 where: short stacking energy: -68.784 Base-Backbone interact. energy: 1.779 local terms energy: -141.021832 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: 0.958 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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -192.859792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.859792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.859792 (E_RNA) where: Base-Base interactions energy: -71.985 where: short stacking energy: -67.002 Base-Backbone interact. energy: -1.663 local terms energy: -119.211713 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -694.428532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.428532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.428532 (E_RNA) where: Base-Base interactions energy: -473.148 where: short stacking energy: -210.849 Base-Backbone interact. energy: -1.179 local terms energy: -220.100793 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -57.031 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: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -659.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.896430 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -200.419 Base-Backbone interact. energy: -2.027 local terms energy: -222.713441 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -587.592858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.592858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592858 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.097 local terms energy: -205.124676 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -43.310 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -571.294081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.294081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.294081 (E_RNA) where: Base-Base interactions energy: -375.838 where: short stacking energy: -157.943 Base-Backbone interact. energy: -1.372 local terms energy: -194.083240 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -43.791 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -502.419775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.419775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419775 (E_RNA) where: Base-Base interactions energy: -328.830 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.792 local terms energy: -172.797691 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -431.196520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.196520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.196520 (E_RNA) where: Base-Base interactions energy: -245.519 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.633 local terms energy: -185.044334 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -425.512605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.512605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.512605 (E_RNA) where: Base-Base interactions energy: -252.100 where: short stacking energy: -112.757 Base-Backbone interact. energy: -0.285 local terms energy: -173.127884 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -231.729680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.729680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729680 (E_RNA) where: Base-Base interactions energy: -95.542 where: short stacking energy: -71.957 Base-Backbone interact. energy: 2.172 local terms energy: -138.360265 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -13.189 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -207.008256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.008256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.008256 (E_RNA) where: Base-Base interactions energy: -82.427 where: short stacking energy: -70.536 Base-Backbone interact. energy: 0.294 local terms energy: -124.875562 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: 1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -209.675392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.675392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.675392 (E_RNA) where: Base-Base interactions energy: -74.936 where: short stacking energy: -66.001 Base-Backbone interact. energy: -0.630 local terms energy: -134.109694 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: 5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -704.082546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.082546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.082546 (E_RNA) where: Base-Base interactions energy: -466.367 where: short stacking energy: -197.150 Base-Backbone interact. energy: -0.299 local terms energy: -237.417075 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -53.909 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -641.970637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.970637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.970637 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -194.418 Base-Backbone interact. energy: -1.793 local terms energy: -214.828193 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -570.264592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264592 (E_RNA) where: Base-Base interactions energy: -368.477 where: short stacking energy: -189.346 Base-Backbone interact. energy: 0.178 local terms energy: -201.965880 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -551.232441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.232441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232441 (E_RNA) where: Base-Base interactions energy: -346.801 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.502 local terms energy: -203.929179 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -42.329 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -525.452399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.452399 (E_RNA) where: Base-Base interactions energy: -330.896 where: short stacking energy: -157.102 Base-Backbone interact. energy: -1.698 local terms energy: -192.858259 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -36.204 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -437.469700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.469700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.469700 (E_RNA) where: Base-Base interactions energy: -259.905 where: short stacking energy: -135.408 Base-Backbone interact. energy: -1.629 local terms energy: -175.935619 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -384.975766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975766 (E_RNA) where: Base-Base interactions energy: -217.069 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.229 local terms energy: -167.677581 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -245.266549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.266549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.266549 (E_RNA) where: Base-Base interactions energy: -102.298 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.423 local terms energy: -142.546463 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -8.262 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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -213.470343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.470343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.470343 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -49.577 Base-Backbone interact. energy: -0.305 local terms energy: -138.480756 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: 11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -187.236938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.236938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.236938 (E_RNA) where: Base-Base interactions energy: -52.363 where: short stacking energy: -52.363 Base-Backbone interact. energy: 2.910 local terms energy: -137.783420 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -714.810841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.810841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.810841 (E_RNA) where: Base-Base interactions energy: -483.289 where: short stacking energy: -225.069 Base-Backbone interact. energy: -1.817 local terms energy: -229.704297 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -610.597527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.597527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.597527 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -188.710 Base-Backbone interact. energy: -0.831 local terms energy: -210.420439 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -52.583 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -632.223598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.223598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.223598 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -184.225 Base-Backbone interact. energy: -0.947 local terms energy: -216.097862 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -546.217965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.217965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.217965 (E_RNA) where: Base-Base interactions energy: -353.973 where: short stacking energy: -155.841 Base-Backbone interact. energy: -1.970 local terms energy: -190.275140 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -533.916487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.916487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.916487 (E_RNA) where: Base-Base interactions energy: -345.813 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.329 local terms energy: -187.774701 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -419.086891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.086891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.086891 (E_RNA) where: Base-Base interactions energy: -267.030 where: short stacking energy: -141.362 Base-Backbone interact. energy: 2.567 local terms energy: -154.624389 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -359.083093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.083093 (E_RNA) where: Base-Base interactions energy: -187.709 where: short stacking energy: -121.986 Base-Backbone interact. energy: -1.193 local terms energy: -170.181063 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -25.253 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -216.409625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.409625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.409625 (E_RNA) where: Base-Base interactions energy: -93.035 where: short stacking energy: -82.604 Base-Backbone interact. energy: -1.860 local terms energy: -121.515210 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -4.395 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -192.641876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.641876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.641876 (E_RNA) where: Base-Base interactions energy: -81.295 where: short stacking energy: -67.178 Base-Backbone interact. energy: -1.169 local terms energy: -110.177679 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: 11.444 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: 45 Temperature: 1.350000 Total energy: -197.824269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.824269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.824269 (E_RNA) where: Base-Base interactions energy: -72.631 where: short stacking energy: -63.479 Base-Backbone interact. energy: -2.787 local terms energy: -122.406303 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -705.789851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.789851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.789851 (E_RNA) where: Base-Base interactions energy: -479.438 where: short stacking energy: -212.008 Base-Backbone interact. energy: -0.551 local terms energy: -225.801282 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -615.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.336487 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -192.009 Base-Backbone interact. energy: 0.223 local terms energy: -208.469585 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -28.486 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -646.196415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.196415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.196415 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -200.362 Base-Backbone interact. energy: -1.093 local terms energy: -225.454350 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -592.476869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.476869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476869 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -177.720 Base-Backbone interact. energy: -1.259 local terms energy: -186.127657 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -524.160645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.160645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.160645 (E_RNA) where: Base-Base interactions energy: -323.990 where: short stacking energy: -158.495 Base-Backbone interact. energy: 0.361 local terms energy: -200.531073 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -418.854533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.854533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.854533 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.559 local terms energy: -183.024450 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -359.597113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.597113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.597113 (E_RNA) where: Base-Base interactions energy: -213.053 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.839 local terms energy: -145.705270 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -23.655 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -231.279249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.279249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.279249 (E_RNA) where: Base-Base interactions energy: -95.686 where: short stacking energy: -77.687 Base-Backbone interact. energy: 1.636 local terms energy: -137.229673 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -195.155787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.155787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.155787 (E_RNA) where: Base-Base interactions energy: -86.420 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.464 local terms energy: -108.271763 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -199.128765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.128765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.128765 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -66.332 Base-Backbone interact. energy: 0.374 local terms energy: -130.963978 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -713.101686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.101686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.101686 (E_RNA) where: Base-Base interactions energy: -475.980 where: short stacking energy: -221.350 Base-Backbone interact. energy: -1.135 local terms energy: -235.987309 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -650.589122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.589122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.589122 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -193.752 Base-Backbone interact. energy: -1.685 local terms energy: -232.805950 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -60.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -589.845652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.845652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845652 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -175.282 Base-Backbone interact. energy: -0.859 local terms energy: -210.127295 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -574.973722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973722 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -183.727 Base-Backbone interact. energy: -2.656 local terms energy: -159.283222 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -38.698 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -481.189184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.189184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189184 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -142.704 Base-Backbone interact. energy: -1.573 local terms energy: -183.031035 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -30.612 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -401.929736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.929736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.929736 (E_RNA) where: Base-Base interactions energy: -241.907 where: short stacking energy: -130.217 Base-Backbone interact. energy: -1.181 local terms energy: -158.842381 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -371.677202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.677202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.677202 (E_RNA) where: Base-Base interactions energy: -214.016 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.126 local terms energy: -157.534599 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -256.345385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.345385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.345385 (E_RNA) where: Base-Base interactions energy: -122.938 where: short stacking energy: -71.369 Base-Backbone interact. energy: -0.756 local terms energy: -132.651128 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -209.932771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.932771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.932771 (E_RNA) where: Base-Base interactions energy: -80.709 where: short stacking energy: -65.652 Base-Backbone interact. energy: -1.036 local terms energy: -128.187942 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -233.593240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.593240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.593240 (E_RNA) where: Base-Base interactions energy: -109.521 where: short stacking energy: -84.488 Base-Backbone interact. energy: -0.919 local terms energy: -123.152720 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -740.162634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.162634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.162634 (E_RNA) where: Base-Base interactions energy: -495.345 where: short stacking energy: -225.893 Base-Backbone interact. energy: -0.788 local terms energy: -244.030142 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -68.361 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -643.605375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.605375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.605375 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -202.802 Base-Backbone interact. energy: -0.057 local terms energy: -235.238505 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -571.858907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.858907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858907 (E_RNA) where: Base-Base interactions energy: -359.777 where: short stacking energy: -166.306 Base-Backbone interact. energy: 0.514 local terms energy: -212.596433 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -43.472 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: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -571.283799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283799 (E_RNA) where: Base-Base interactions energy: -384.300 where: short stacking energy: -173.608 Base-Backbone interact. energy: -1.708 local terms energy: -185.275527 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -514.532447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.532447 (E_RNA) where: Base-Base interactions energy: -331.899 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.457 local terms energy: -182.175970 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -41.515 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -394.002998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.002998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.002998 (E_RNA) where: Base-Base interactions energy: -254.203 where: short stacking energy: -115.620 Base-Backbone interact. energy: -1.837 local terms energy: -137.963829 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -18.534 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: 48 Temperature: 1.200000 Total energy: -325.181894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.181894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.181894 (E_RNA) where: Base-Base interactions energy: -180.030 where: short stacking energy: -92.671 Base-Backbone interact. energy: -1.164 local terms energy: -143.987441 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -15.366 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: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -273.215775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.215775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.215775 (E_RNA) where: Base-Base interactions energy: -123.530 where: short stacking energy: -87.710 Base-Backbone interact. energy: -0.376 local terms energy: -149.309653 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -210.181701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.181701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.181701 (E_RNA) where: Base-Base interactions energy: -81.091 where: short stacking energy: -76.194 Base-Backbone interact. energy: -1.052 local terms energy: -128.038263 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -207.664353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.664353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.664353 (E_RNA) where: Base-Base interactions energy: -74.876 where: short stacking energy: -70.025 Base-Backbone interact. energy: -0.374 local terms energy: -132.414405 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -732.187019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.187019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.187019 (E_RNA) where: Base-Base interactions energy: -512.144 where: short stacking energy: -231.414 Base-Backbone interact. energy: -1.283 local terms energy: -218.760155 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -668.596124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.596124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.596124 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -209.640 Base-Backbone interact. energy: -2.604 local terms energy: -237.133699 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -568.751419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.751419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.751419 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -155.730 Base-Backbone interact. energy: -1.907 local terms energy: -202.251202 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -592.823482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.823482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.823482 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -196.075 Base-Backbone interact. energy: 0.606 local terms energy: -208.357431 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -55.366 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: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -526.311943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311943 (E_RNA) where: Base-Base interactions energy: -329.185 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.871 local terms energy: -196.256598 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -48.389 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -394.658836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.658836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.658836 (E_RNA) where: Base-Base interactions energy: -236.610 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.646 local terms energy: -157.402884 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -16.216 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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -332.358730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.358730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.358730 (E_RNA) where: Base-Base interactions energy: -174.924 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.899 local terms energy: -156.536107 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -248.230523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.230523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.230523 (E_RNA) where: Base-Base interactions energy: -114.180 where: short stacking energy: -71.249 Base-Backbone interact. energy: 2.509 local terms energy: -136.559022 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -10.759 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -207.593164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.593164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.593164 (E_RNA) where: Base-Base interactions energy: -64.150 where: short stacking energy: -62.564 Base-Backbone interact. energy: -1.371 local terms energy: -142.072707 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -3.291 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -200.748094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.748094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.748094 (E_RNA) where: Base-Base interactions energy: -87.500 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.882 local terms energy: -112.366144 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -2.874 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: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -736.985021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.985021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.985021 (E_RNA) where: Base-Base interactions energy: -500.645 where: short stacking energy: -226.251 Base-Backbone interact. energy: -0.899 local terms energy: -235.441497 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -26.041 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: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -656.120426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.120426 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -207.883 Base-Backbone interact. energy: -0.340 local terms energy: -246.250913 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -32.795 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -570.940095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940095 (E_RNA) where: Base-Base interactions energy: -386.982 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.542 local terms energy: -183.416323 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -587.191191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.191191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.191191 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -174.810 Base-Backbone interact. energy: 0.044 local terms energy: -204.989347 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -529.259301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.259301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.259301 (E_RNA) where: Base-Base interactions energy: -317.531 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.773 local terms energy: -210.954517 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -426.947338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.947338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.947338 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -136.667 Base-Backbone interact. energy: 2.694 local terms energy: -162.154921 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -284.886558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.886558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.886558 (E_RNA) where: Base-Base interactions energy: -140.467 where: short stacking energy: -98.401 Base-Backbone interact. energy: -0.656 local terms energy: -143.762951 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -12.282 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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -352.731582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.731582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.731582 (E_RNA) where: Base-Base interactions energy: -194.158 where: short stacking energy: -94.096 Base-Backbone interact. energy: -0.495 local terms energy: -158.078465 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -19.933 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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -200.474245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.474245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.474245 (E_RNA) where: Base-Base interactions energy: -80.461 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.040 local terms energy: -119.973376 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -14.439 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -186.458610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.458610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.458610 (E_RNA) where: Base-Base interactions energy: -59.817 where: short stacking energy: -48.896 Base-Backbone interact. energy: 0.248 local terms energy: -126.890499 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: 4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -716.549954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.549954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.549954 (E_RNA) where: Base-Base interactions energy: -492.746 where: short stacking energy: -227.739 Base-Backbone interact. energy: 3.323 local terms energy: -227.126926 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -640.218094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.218094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.218094 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -198.874 Base-Backbone interact. energy: -0.423 local terms energy: -231.393676 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -584.376498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376498 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.634 local terms energy: -197.984526 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -598.805652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805652 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -182.454 Base-Backbone interact. energy: 0.705 local terms energy: -216.881256 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -520.910774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.910774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.910774 (E_RNA) where: Base-Base interactions energy: -329.822 where: short stacking energy: -149.836 Base-Backbone interact. energy: -1.009 local terms energy: -190.080227 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -453.651790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.651790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.651790 (E_RNA) where: Base-Base interactions energy: -270.930 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.113 local terms energy: -182.609150 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -268.712816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.712816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.712816 (E_RNA) where: Base-Base interactions energy: -138.895 where: short stacking energy: -84.210 Base-Backbone interact. energy: -1.440 local terms energy: -128.378394 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -308.890550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.890550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.890550 (E_RNA) where: Base-Base interactions energy: -177.331 where: short stacking energy: -85.741 Base-Backbone interact. energy: -0.228 local terms energy: -131.331858 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -192.873443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.873443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.873443 (E_RNA) where: Base-Base interactions energy: -65.610 where: short stacking energy: -62.280 Base-Backbone interact. energy: 2.002 local terms energy: -129.265137 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: 4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -198.865645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.865645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.865645 (E_RNA) where: Base-Base interactions energy: -83.668 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.194 local terms energy: -115.003357 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: 3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -652.087970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.087970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.087970 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -205.033 Base-Backbone interact. energy: -1.728 local terms energy: -240.161895 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -69.563 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -719.048910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.048910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.048910 (E_RNA) where: Base-Base interactions energy: -488.507 where: short stacking energy: -222.266 Base-Backbone interact. energy: -2.243 local terms energy: -228.299540 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -62.034 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -595.030882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030882 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -176.329 Base-Backbone interact. energy: -0.263 local terms energy: -207.430977 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -48.000 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -566.542421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542421 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.262 local terms energy: -201.024588 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -502.564741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.564741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.564741 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -162.944 Base-Backbone interact. energy: 0.343 local terms energy: -189.809326 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -24.582 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -450.208265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.208265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.208265 (E_RNA) where: Base-Base interactions energy: -276.580 where: short stacking energy: -136.839 Base-Backbone interact. energy: 0.818 local terms energy: -174.446152 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -305.646048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.646048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.646048 (E_RNA) where: Base-Base interactions energy: -147.820 where: short stacking energy: -76.342 Base-Backbone interact. energy: -3.474 local terms energy: -154.351673 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -15.953 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: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -253.159853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.159853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.159853 (E_RNA) where: Base-Base interactions energy: -108.143 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.538 local terms energy: -144.478486 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -212.537764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.537764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.537764 (E_RNA) where: Base-Base interactions energy: -86.296 where: short stacking energy: -67.673 Base-Backbone interact. energy: 0.070 local terms energy: -126.312272 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -186.699037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.699037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.699037 (E_RNA) where: Base-Base interactions energy: -60.074 where: short stacking energy: -54.308 Base-Backbone interact. energy: -1.427 local terms energy: -125.197932 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: 1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -660.604399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.604399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.604399 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -206.464 Base-Backbone interact. energy: -0.602 local terms energy: -235.206646 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -726.905896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.905896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.905896 (E_RNA) where: Base-Base interactions energy: -493.320 where: short stacking energy: -218.916 Base-Backbone interact. energy: -1.770 local terms energy: -231.816732 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -612.134025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.134025 (E_RNA) where: Base-Base interactions energy: -390.732 where: short stacking energy: -190.057 Base-Backbone interact. energy: -0.309 local terms energy: -221.093154 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -530.339817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.339817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.339817 (E_RNA) where: Base-Base interactions energy: -339.013 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.901 local terms energy: -190.426125 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -523.200950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.200950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.200950 (E_RNA) where: Base-Base interactions energy: -325.694 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.665 local terms energy: -196.841776 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -485.215941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.215941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.215941 (E_RNA) where: Base-Base interactions energy: -319.622 where: short stacking energy: -160.175 Base-Backbone interact. energy: -1.289 local terms energy: -164.304765 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -294.851808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.851808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.851808 (E_RNA) where: Base-Base interactions energy: -139.723 where: short stacking energy: -93.888 Base-Backbone interact. energy: 3.713 local terms energy: -158.841826 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -262.310158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.310158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.310158 (E_RNA) where: Base-Base interactions energy: -128.382 where: short stacking energy: -91.479 Base-Backbone interact. energy: 4.517 local terms energy: -138.445174 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -214.871518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.871518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.871518 (E_RNA) where: Base-Base interactions energy: -85.041 where: short stacking energy: -69.079 Base-Backbone interact. energy: -0.280 local terms energy: -129.550097 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -200.616811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.616811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.616811 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -63.358 Base-Backbone interact. energy: 0.008 local terms energy: -130.306728 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -2.265 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -736.048480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.048480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.048480 (E_RNA) where: Base-Base interactions energy: -497.914 where: short stacking energy: -223.268 Base-Backbone interact. energy: -2.446 local terms energy: -235.688556 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -37.300 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -654.260134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.260134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.260134 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -193.925 Base-Backbone interact. energy: 2.416 local terms energy: -220.701524 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -595.029086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029086 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.761 local terms energy: -215.934623 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -47.415 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -563.849547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.849547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849547 (E_RNA) where: Base-Base interactions energy: -368.082 where: short stacking energy: -167.190 Base-Backbone interact. energy: 0.234 local terms energy: -196.001991 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -46.688 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: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -532.737733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.737733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737733 (E_RNA) where: Base-Base interactions energy: -341.282 where: short stacking energy: -168.430 Base-Backbone interact. energy: 0.369 local terms energy: -191.824687 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -464.257775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.257775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.257775 (E_RNA) where: Base-Base interactions energy: -286.566 where: short stacking energy: -117.380 Base-Backbone interact. energy: -1.461 local terms energy: -176.230705 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -287.952005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.952005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.952005 (E_RNA) where: Base-Base interactions energy: -143.226 where: short stacking energy: -76.604 Base-Backbone interact. energy: 1.736 local terms energy: -146.462138 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -4.418 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: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -271.939022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939022 (E_RNA) where: Base-Base interactions energy: -132.855 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.480 local terms energy: -138.603984 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -217.076980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.076980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.076980 (E_RNA) where: Base-Base interactions energy: -89.105 where: short stacking energy: -67.871 Base-Backbone interact. energy: -1.759 local terms energy: -126.212818 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -191.629962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.629962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.629962 (E_RNA) where: Base-Base interactions energy: -71.821 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.238 local terms energy: -119.570420 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: 2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -733.728896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.728896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.728896 (E_RNA) where: Base-Base interactions energy: -492.892 where: short stacking energy: -216.039 Base-Backbone interact. energy: -0.062 local terms energy: -240.775025 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -63.072 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -637.627810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.627810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.627810 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -193.063 Base-Backbone interact. energy: -1.530 local terms energy: -218.183013 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -54.530 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -609.896684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.896684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.896684 (E_RNA) where: Base-Base interactions energy: -385.064 where: short stacking energy: -187.820 Base-Backbone interact. energy: -0.220 local terms energy: -224.612640 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -584.896419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.896419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896419 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.375 local terms energy: -199.471052 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -582.577865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.577865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577865 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -162.660 Base-Backbone interact. energy: -1.360 local terms energy: -202.792299 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -523.987934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.987934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.987934 (E_RNA) where: Base-Base interactions energy: -334.205 where: short stacking energy: -154.251 Base-Backbone interact. energy: -1.380 local terms energy: -188.402545 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -35.032 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: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -361.373574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.373574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.373574 (E_RNA) where: Base-Base interactions energy: -206.523 where: short stacking energy: -117.400 Base-Backbone interact. energy: 0.104 local terms energy: -154.954839 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -293.048639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.048639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.048639 (E_RNA) where: Base-Base interactions energy: -149.658 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.918 local terms energy: -142.473019 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -17.552 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -209.768288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.768288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.768288 (E_RNA) where: Base-Base interactions energy: -67.735 where: short stacking energy: -65.306 Base-Backbone interact. energy: -0.052 local terms energy: -141.981054 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -0.753 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -192.545280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.545280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.545280 (E_RNA) where: Base-Base interactions energy: -71.450 where: short stacking energy: -62.223 Base-Backbone interact. energy: -0.331 local terms energy: -120.764531 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -730.756010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.756010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.756010 (E_RNA) where: Base-Base interactions energy: -486.753 where: short stacking energy: -215.996 Base-Backbone interact. energy: -1.243 local terms energy: -242.759208 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -623.845490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.845490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.845490 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -203.407 Base-Backbone interact. energy: 0.396 local terms energy: -200.643563 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -618.656869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.656869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.656869 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -196.427 Base-Backbone interact. energy: 0.848 local terms energy: -228.168147 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -58.852 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -581.657856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657856 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -182.306 Base-Backbone interact. energy: -0.287 local terms energy: -206.605804 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -44.546 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -548.411661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.411661 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -138.541 Base-Backbone interact. energy: -1.225 local terms energy: -181.911245 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -36.494 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -506.718155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.718155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.718155 (E_RNA) where: Base-Base interactions energy: -337.043 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.094 local terms energy: -169.581817 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -363.758014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.758014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.758014 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.469 local terms energy: -150.542422 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -295.433348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.433348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.433348 (E_RNA) where: Base-Base interactions energy: -164.188 where: short stacking energy: -92.884 Base-Backbone interact. energy: -0.480 local terms energy: -130.765186 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -201.433425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.433425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.433425 (E_RNA) where: Base-Base interactions energy: -75.260 where: short stacking energy: -43.741 Base-Backbone interact. energy: -0.230 local terms energy: -125.942921 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: 13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -182.325007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.325007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.325007 (E_RNA) where: Base-Base interactions energy: -57.983 where: short stacking energy: -52.746 Base-Backbone interact. energy: -0.446 local terms energy: -123.896514 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: 6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -739.783982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.783982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.783982 (E_RNA) where: Base-Base interactions energy: -499.337 where: short stacking energy: -216.385 Base-Backbone interact. energy: -2.023 local terms energy: -238.423950 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -58.924 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -656.289287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.289287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.289287 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -202.761 Base-Backbone interact. energy: -0.189 local terms energy: -232.365945 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -625.977528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.977528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.977528 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -191.929 Base-Backbone interact. energy: -1.313 local terms energy: -209.205360 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -573.579102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.579102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579102 (E_RNA) where: Base-Base interactions energy: -362.417 where: short stacking energy: -164.215 Base-Backbone interact. energy: 0.321 local terms energy: -211.483434 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -551.841796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.841796 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -175.984 Base-Backbone interact. energy: -1.912 local terms energy: -183.313319 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -488.647466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.647466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.647466 (E_RNA) where: Base-Base interactions energy: -325.334 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.322 local terms energy: -162.990942 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -340.739799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.739799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.739799 (E_RNA) where: Base-Base interactions energy: -185.570 where: short stacking energy: -103.735 Base-Backbone interact. energy: 0.518 local terms energy: -155.687700 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -284.827543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.827543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.827543 (E_RNA) where: Base-Base interactions energy: -141.757 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.858 local terms energy: -142.212518 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -193.328208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.328208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.328208 (E_RNA) where: Base-Base interactions energy: -76.734 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.786 local terms energy: -115.808241 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: 4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -196.811415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.811415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.811415 (E_RNA) where: Base-Base interactions energy: -76.846 where: short stacking energy: -52.108 Base-Backbone interact. energy: -0.494 local terms energy: -119.471222 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -731.642571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.642571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.642571 (E_RNA) where: Base-Base interactions energy: -495.706 where: short stacking energy: -221.784 Base-Backbone interact. energy: 0.557 local terms energy: -236.493829 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -61.171 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -656.887930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.887930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.887930 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -202.688 Base-Backbone interact. energy: 0.379 local terms energy: -234.315771 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -608.934340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.934340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.934340 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -181.576 Base-Backbone interact. energy: 0.946 local terms energy: -199.407095 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -591.517164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517164 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -163.255 Base-Backbone interact. energy: 0.058 local terms energy: -212.277657 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -543.403661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.403661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.403661 (E_RNA) where: Base-Base interactions energy: -357.040 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.598 local terms energy: -185.765670 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -38.549 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -499.915635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.915635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915635 (E_RNA) where: Base-Base interactions energy: -331.173 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.678 local terms energy: -168.064369 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -33.410 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: 58 Temperature: 1.200000 Total energy: -313.993113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.993113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.993113 (E_RNA) where: Base-Base interactions energy: -169.097 where: short stacking energy: -93.484 Base-Backbone interact. energy: 1.778 local terms energy: -146.673927 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -301.400508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.400508 (E_RNA) where: Base-Base interactions energy: -167.895 where: short stacking energy: -97.851 Base-Backbone interact. energy: 0.311 local terms energy: -133.816605 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -8.379 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -215.334999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.334999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.334999 (E_RNA) where: Base-Base interactions energy: -79.517 where: short stacking energy: -67.784 Base-Backbone interact. energy: -0.284 local terms energy: -135.533958 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -207.015502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.015502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.015502 (E_RNA) where: Base-Base interactions energy: -85.303 where: short stacking energy: -34.405 Base-Backbone interact. energy: -0.500 local terms energy: -121.212493 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: 6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -727.882860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.882860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.882860 (E_RNA) where: Base-Base interactions energy: -486.804 where: short stacking energy: -224.036 Base-Backbone interact. energy: -1.569 local terms energy: -239.510093 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -660.218922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.218922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.218922 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -194.481 Base-Backbone interact. energy: -0.797 local terms energy: -222.339199 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -57.495 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -605.649694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649694 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -171.738 Base-Backbone interact. energy: -1.294 local terms energy: -219.745092 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -57.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -604.386791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386791 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -186.370 Base-Backbone interact. energy: -0.762 local terms energy: -191.536438 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -55.646 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -551.713527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.713527 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.918 local terms energy: -185.614205 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -46.541 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -511.422059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.422059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.422059 (E_RNA) where: Base-Base interactions energy: -327.854 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.649 local terms energy: -182.919048 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -293.746464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.746464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.746464 (E_RNA) where: Base-Base interactions energy: -154.572 where: short stacking energy: -86.252 Base-Backbone interact. energy: -0.729 local terms energy: -138.444936 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -16.740 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -237.413816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.413816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.413816 (E_RNA) where: Base-Base interactions energy: -85.885 where: short stacking energy: -80.009 Base-Backbone interact. energy: -0.528 local terms energy: -151.000507 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -291.661659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.661659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.661659 (E_RNA) where: Base-Base interactions energy: -154.103 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.687 local terms energy: -136.872591 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -14.384 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -178.174189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.174189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.174189 (E_RNA) where: Base-Base interactions energy: -50.065 where: short stacking energy: -48.277 Base-Backbone interact. energy: -0.878 local terms energy: -127.230609 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: 14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -720.633258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.633258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.633258 (E_RNA) where: Base-Base interactions energy: -497.028 where: short stacking energy: -220.987 Base-Backbone interact. energy: -1.755 local terms energy: -221.850242 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -644.655043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.655043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.655043 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -196.518 Base-Backbone interact. energy: -1.162 local terms energy: -219.457085 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -630.521025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.521025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.521025 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -184.275 Base-Backbone interact. energy: -1.540 local terms energy: -219.998880 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -581.420292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420292 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.013 local terms energy: -198.695984 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -547.512977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512977 (E_RNA) where: Base-Base interactions energy: -350.766 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.846 local terms energy: -195.900251 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -34.611 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.495175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.495175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.495175 (E_RNA) where: Base-Base interactions energy: -342.101 where: short stacking energy: -170.938 Base-Backbone interact. energy: -1.523 local terms energy: -177.871167 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -317.706274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706274 (E_RNA) where: Base-Base interactions energy: -159.731 where: short stacking energy: -105.812 Base-Backbone interact. energy: 3.110 local terms energy: -161.086124 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -243.168678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.168678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.168678 (E_RNA) where: Base-Base interactions energy: -97.910 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.482 local terms energy: -144.776945 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -285.276873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.276873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.276873 (E_RNA) where: Base-Base interactions energy: -131.143 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.487 local terms energy: -153.646693 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -193.283152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.283152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.283152 (E_RNA) where: Base-Base interactions energy: -56.784 where: short stacking energy: -55.168 Base-Backbone interact. energy: 1.161 local terms energy: -137.660537 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -3.187 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -737.930588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.930588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.930588 (E_RNA) where: Base-Base interactions energy: -505.825 where: short stacking energy: -220.422 Base-Backbone interact. energy: -1.010 local terms energy: -231.095864 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -677.828741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.828741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.828741 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -194.803 Base-Backbone interact. energy: -2.133 local terms energy: -230.412919 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -628.755100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.755100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.755100 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -202.396 Base-Backbone interact. energy: -0.562 local terms energy: -232.687648 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -579.069753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.069753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.069753 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.468 local terms energy: -211.868626 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -37.416 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -551.115864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.115864 (E_RNA) where: Base-Base interactions energy: -356.842 where: short stacking energy: -153.332 Base-Backbone interact. energy: -1.029 local terms energy: -193.244663 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -522.061449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.061449 (E_RNA) where: Base-Base interactions energy: -335.784 where: short stacking energy: -152.062 Base-Backbone interact. energy: -1.165 local terms energy: -185.111735 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -312.251047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.251047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.251047 (E_RNA) where: Base-Base interactions energy: -152.958 where: short stacking energy: -86.371 Base-Backbone interact. energy: -2.163 local terms energy: -157.129918 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -271.745609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.745609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.745609 (E_RNA) where: Base-Base interactions energy: -135.858 where: short stacking energy: -62.380 Base-Backbone interact. energy: -1.888 local terms energy: -134.000104 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: 4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -189.250142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.250142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.250142 (E_RNA) where: Base-Base interactions energy: -84.976 where: short stacking energy: -75.588 Base-Backbone interact. energy: 1.243 local terms energy: -105.517038 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -195.925535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.925535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.925535 (E_RNA) where: Base-Base interactions energy: -76.890 where: short stacking energy: -63.335 Base-Backbone interact. energy: -0.586 local terms energy: -118.450235 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.669 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: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -695.295615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.295615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.295615 (E_RNA) where: Base-Base interactions energy: -466.103 where: short stacking energy: -204.284 Base-Backbone interact. energy: -1.041 local terms energy: -228.152124 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -708.465290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.465290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.465290 (E_RNA) where: Base-Base interactions energy: -492.198 where: short stacking energy: -220.758 Base-Backbone interact. energy: -1.009 local terms energy: -215.257546 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -636.822459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.822459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.822459 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -199.370 Base-Backbone interact. energy: -0.225 local terms energy: -218.306960 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -26.389 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -582.827316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827316 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -155.852 Base-Backbone interact. energy: -2.273 local terms energy: -196.483230 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -566.507413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507413 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.322 local terms energy: -192.765956 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -42.463 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -533.492177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.492177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492177 (E_RNA) where: Base-Base interactions energy: -345.450 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.588 local terms energy: -187.453345 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -273.681462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.681462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.681462 (E_RNA) where: Base-Base interactions energy: -134.767 where: short stacking energy: -82.180 Base-Backbone interact. energy: -0.673 local terms energy: -138.241149 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -356.309699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.309699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.309699 (E_RNA) where: Base-Base interactions energy: -199.519 where: short stacking energy: -110.726 Base-Backbone interact. energy: 0.647 local terms energy: -157.437141 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -197.635417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.635417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.635417 (E_RNA) where: Base-Base interactions energy: -70.266 where: short stacking energy: -60.699 Base-Backbone interact. energy: 0.257 local terms energy: -127.626335 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: 7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -211.470259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.470259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470259 (E_RNA) where: Base-Base interactions energy: -72.148 where: short stacking energy: -60.152 Base-Backbone interact. energy: -0.181 local terms energy: -139.141342 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -673.153610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.153610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.153610 (E_RNA) where: Base-Base interactions energy: -451.614 where: short stacking energy: -197.274 Base-Backbone interact. energy: -2.167 local terms energy: -219.373046 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -30.865 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -714.074240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.074240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.074240 (E_RNA) where: Base-Base interactions energy: -494.358 where: short stacking energy: -220.326 Base-Backbone interact. energy: -1.242 local terms energy: -218.473961 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -616.870766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.870766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.870766 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -186.533 Base-Backbone interact. energy: -0.355 local terms energy: -210.946642 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -56.650 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -597.005588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005588 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -151.551 Base-Backbone interact. energy: -2.040 local terms energy: -196.499637 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -45.910 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -542.414389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.414389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.414389 (E_RNA) where: Base-Base interactions energy: -335.911 where: short stacking energy: -160.017 Base-Backbone interact. energy: -1.062 local terms energy: -205.441697 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -513.410628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.410628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.410628 (E_RNA) where: Base-Base interactions energy: -330.056 where: short stacking energy: -145.689 Base-Backbone interact. energy: 0.326 local terms energy: -183.680671 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -302.895985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.895985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.895985 (E_RNA) where: Base-Base interactions energy: -159.122 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.569 local terms energy: -143.204474 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -13.572 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -307.396646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.396646 (E_RNA) where: Base-Base interactions energy: -170.141 where: short stacking energy: -105.463 Base-Backbone interact. energy: -0.814 local terms energy: -136.442406 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -215.339271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.339271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.339271 (E_RNA) where: Base-Base interactions energy: -75.293 where: short stacking energy: -61.490 Base-Backbone interact. energy: 2.861 local terms energy: -142.907498 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: 3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -198.617401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.617401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.617401 (E_RNA) where: Base-Base interactions energy: -61.423 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.307 local terms energy: -136.887302 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -3.684 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -726.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.358499 (E_RNA) where: Base-Base interactions energy: -502.243 where: short stacking energy: -229.843 Base-Backbone interact. energy: -2.248 local terms energy: -221.868028 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -58.141 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: 64 Temperature: 0.950000 Total energy: -664.172114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.172114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.172114 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -202.923 Base-Backbone interact. energy: -0.713 local terms energy: -219.238176 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -624.513103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.513103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.513103 (E_RNA) where: Base-Base interactions energy: -404.157 where: short stacking energy: -189.420 Base-Backbone interact. energy: -0.446 local terms energy: -219.909714 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -53.342 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -596.037476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.037476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037476 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.707 local terms energy: -201.653951 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -556.218532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.218532 (E_RNA) where: Base-Base interactions energy: -360.158 where: short stacking energy: -167.743 Base-Backbone interact. energy: 0.156 local terms energy: -196.216625 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -511.041640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.041640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.041640 (E_RNA) where: Base-Base interactions energy: -334.939 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.238 local terms energy: -175.864655 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -282.154165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.154165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.154165 (E_RNA) where: Base-Base interactions energy: -138.762 where: short stacking energy: -92.229 Base-Backbone interact. energy: 0.571 local terms energy: -143.963538 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -257.035368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.035368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.035368 (E_RNA) where: Base-Base interactions energy: -141.070 where: short stacking energy: -91.228 Base-Backbone interact. energy: 1.657 local terms energy: -117.622065 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -226.915874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.915874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.915874 (E_RNA) where: Base-Base interactions energy: -104.115 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.879 local terms energy: -121.921222 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -11.319 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -200.624660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.624660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.624660 (E_RNA) where: Base-Base interactions energy: -66.083 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.122 local terms energy: -134.419607 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -3.556 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -722.944128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.944128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.944128 (E_RNA) where: Base-Base interactions energy: -488.697 where: short stacking energy: -211.363 Base-Backbone interact. energy: -0.156 local terms energy: -234.091357 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -684.259340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.259340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.259340 (E_RNA) where: Base-Base interactions energy: -458.220 where: short stacking energy: -196.921 Base-Backbone interact. energy: -1.504 local terms energy: -224.535049 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -600.934780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934780 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -178.092 Base-Backbone interact. energy: -2.496 local terms energy: -215.525274 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -599.850515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.850515 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -175.414 Base-Backbone interact. energy: 0.186 local terms energy: -199.373897 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -565.258963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.258963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.258963 (E_RNA) where: Base-Base interactions energy: -360.747 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.746 local terms energy: -203.765845 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -519.683245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.683245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.683245 (E_RNA) where: Base-Base interactions energy: -336.159 where: short stacking energy: -149.744 Base-Backbone interact. energy: -1.372 local terms energy: -182.152274 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -360.852884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.852884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.852884 (E_RNA) where: Base-Base interactions energy: -184.169 where: short stacking energy: -99.891 Base-Backbone interact. energy: -0.791 local terms energy: -175.893104 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -273.872412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.872412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.872412 (E_RNA) where: Base-Base interactions energy: -121.808 where: short stacking energy: -77.433 Base-Backbone interact. energy: -0.093 local terms energy: -151.970792 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -214.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.542362 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -68.317 Base-Backbone interact. energy: 1.334 local terms energy: -140.935831 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -192.664714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.664714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.664714 (E_RNA) where: Base-Base interactions energy: -62.462 where: short stacking energy: -44.791 Base-Backbone interact. energy: -1.425 local terms energy: -128.777477 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: 7.593 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -735.966824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.966824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.966824 (E_RNA) where: Base-Base interactions energy: -490.200 where: short stacking energy: -216.056 Base-Backbone interact. energy: -2.309 local terms energy: -243.457468 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -63.347 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: 66 Temperature: 0.950000 Total energy: -701.660325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.660325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.660325 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -201.373 Base-Backbone interact. energy: -2.342 local terms energy: -220.908390 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -598.970600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.970600 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -178.898 Base-Backbone interact. energy: -2.553 local terms energy: -198.269908 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -593.240555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.240555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240555 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -177.110 Base-Backbone interact. energy: -1.669 local terms energy: -201.667351 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -566.535663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535663 (E_RNA) where: Base-Base interactions energy: -365.798 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.766 local terms energy: -199.971339 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -33.028 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -529.388945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.388945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388945 (E_RNA) where: Base-Base interactions energy: -346.214 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.373 local terms energy: -182.801364 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -332.321709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.321709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.321709 (E_RNA) where: Base-Base interactions energy: -189.821 where: short stacking energy: -113.294 Base-Backbone interact. energy: 1.608 local terms energy: -144.108519 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -263.505836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.505836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.505836 (E_RNA) where: Base-Base interactions energy: -118.803 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.682 local terms energy: -144.021342 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.960 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -232.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.287375 (E_RNA) where: Base-Base interactions energy: -81.793 where: short stacking energy: -77.948 Base-Backbone interact. energy: -1.430 local terms energy: -149.064739 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -14.186 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: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -197.714068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.714068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.714068 (E_RNA) where: Base-Base interactions energy: -77.811 where: short stacking energy: -50.369 Base-Backbone interact. energy: 0.917 local terms energy: -120.820538 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -743.371641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.371641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.371641 (E_RNA) where: Base-Base interactions energy: -495.094 where: short stacking energy: -216.323 Base-Backbone interact. energy: -1.689 local terms energy: -246.588565 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -687.714312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.714312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.714312 (E_RNA) where: Base-Base interactions energy: -449.885 where: short stacking energy: -200.420 Base-Backbone interact. energy: -2.986 local terms energy: -234.843201 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -596.353604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353604 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -181.127 Base-Backbone interact. energy: -0.105 local terms energy: -204.890001 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -605.321697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.321697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321697 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -189.881 Base-Backbone interact. energy: -1.125 local terms energy: -213.122041 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -584.377021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377021 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.836 local terms energy: -189.563806 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -505.600985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600985 (E_RNA) where: Base-Base interactions energy: -313.982 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.715 local terms energy: -190.904079 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -32.585 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -314.869164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.869164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.869164 (E_RNA) where: Base-Base interactions energy: -161.575 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.526 local terms energy: -152.767937 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -5.597 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -274.239733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.239733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.239733 (E_RNA) where: Base-Base interactions energy: -125.111 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.217 local terms energy: -148.912000 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -202.072113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.072113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.072113 (E_RNA) where: Base-Base interactions energy: -79.959 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.320 local terms energy: -121.792587 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: 6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -191.394703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.394703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.394703 (E_RNA) where: Base-Base interactions energy: -74.037 where: short stacking energy: -56.932 Base-Backbone interact. energy: -2.492 local terms energy: -114.866040 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -747.273925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.273925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.273925 (E_RNA) where: Base-Base interactions energy: -509.365 where: short stacking energy: -223.277 Base-Backbone interact. energy: 0.511 local terms energy: -238.419832 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -63.756 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: 68 Temperature: 0.950000 Total energy: -694.031213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.031213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.031213 (E_RNA) where: Base-Base interactions energy: -467.641 where: short stacking energy: -196.418 Base-Backbone interact. energy: -2.325 local terms energy: -224.064749 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -628.617205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.617205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.617205 (E_RNA) where: Base-Base interactions energy: -409.673 where: short stacking energy: -183.263 Base-Backbone interact. energy: 0.823 local terms energy: -219.767116 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -561.662582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662582 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -178.154 Base-Backbone interact. energy: 2.158 local terms energy: -190.241243 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -572.830488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.830488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830488 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -185.735 Base-Backbone interact. energy: 1.133 local terms energy: -187.590287 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -508.644454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644454 (E_RNA) where: Base-Base interactions energy: -321.482 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.741 local terms energy: -186.421198 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -35.269 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -329.733596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.733596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.733596 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -103.666 Base-Backbone interact. energy: 1.433 local terms energy: -150.992325 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -282.872116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.872116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.872116 (E_RNA) where: Base-Base interactions energy: -138.892 where: short stacking energy: -84.246 Base-Backbone interact. energy: 4.262 local terms energy: -148.241276 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -226.341239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341239 (E_RNA) where: Base-Base interactions energy: -94.163 where: short stacking energy: -82.852 Base-Backbone interact. energy: 1.006 local terms energy: -133.183931 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -3.833 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -180.967557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.967557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.967557 (E_RNA) where: Base-Base interactions energy: -74.720 where: short stacking energy: -46.284 Base-Backbone interact. energy: -0.745 local terms energy: -105.502531 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: 11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -739.981111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.981111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.981111 (E_RNA) where: Base-Base interactions energy: -509.537 where: short stacking energy: -233.146 Base-Backbone interact. energy: 1.619 local terms energy: -232.063039 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -691.258183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.258183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.258183 (E_RNA) where: Base-Base interactions energy: -467.861 where: short stacking energy: -189.303 Base-Backbone interact. energy: 2.099 local terms energy: -225.496024 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -30.514 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -622.922763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.922763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.922763 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -184.226 Base-Backbone interact. energy: -0.532 local terms energy: -200.368010 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -51.099 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -590.272812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.272812 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -170.511 Base-Backbone interact. energy: 3.212 local terms energy: -204.239502 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -554.637960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.637960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.637960 (E_RNA) where: Base-Base interactions energy: -356.980 where: short stacking energy: -165.394 Base-Backbone interact. energy: -2.324 local terms energy: -195.333595 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -472.443518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443518 (E_RNA) where: Base-Base interactions energy: -306.226 where: short stacking energy: -139.372 Base-Backbone interact. energy: 2.394 local terms energy: -168.611457 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -336.039673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.039673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.039673 (E_RNA) where: Base-Base interactions energy: -178.546 where: short stacking energy: -97.686 Base-Backbone interact. energy: 2.083 local terms energy: -159.576679 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -226.349567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.349567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.349567 (E_RNA) where: Base-Base interactions energy: -79.234 where: short stacking energy: -70.663 Base-Backbone interact. energy: 0.396 local terms energy: -147.511550 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -5.322 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -257.652458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.652458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.652458 (E_RNA) where: Base-Base interactions energy: -118.491 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.669 local terms energy: -138.492514 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -194.742574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.742574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.742574 (E_RNA) where: Base-Base interactions energy: -81.382 where: short stacking energy: -57.497 Base-Backbone interact. energy: 2.272 local terms energy: -115.632384 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -748.814846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.814846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.814846 (E_RNA) where: Base-Base interactions energy: -505.175 where: short stacking energy: -227.178 Base-Backbone interact. energy: -0.551 local terms energy: -243.088231 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -686.424707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.424707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.424707 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -196.510 Base-Backbone interact. energy: 0.584 local terms energy: -236.835845 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -618.073662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.073662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.073662 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -192.289 Base-Backbone interact. energy: -1.194 local terms energy: -185.716237 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -596.934663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934663 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -186.182 Base-Backbone interact. energy: -3.225 local terms energy: -201.014397 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -491.534273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.534273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.534273 (E_RNA) where: Base-Base interactions energy: -305.459 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.522 local terms energy: -185.553363 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -28.024 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -525.170868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.170868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.170868 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.300 local terms energy: -188.385369 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -333.623887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.623887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.623887 (E_RNA) where: Base-Base interactions energy: -190.288 where: short stacking energy: -91.466 Base-Backbone interact. energy: -0.685 local terms energy: -142.650913 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -255.970465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.970465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.970465 (E_RNA) where: Base-Base interactions energy: -111.488 where: short stacking energy: -94.866 Base-Backbone interact. energy: 0.746 local terms energy: -145.228380 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -9.312 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -266.998280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.998280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.998280 (E_RNA) where: Base-Base interactions energy: -128.629 where: short stacking energy: -73.558 Base-Backbone interact. energy: -1.238 local terms energy: -137.130980 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -6.773 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -194.339961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.339961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.339961 (E_RNA) where: Base-Base interactions energy: -75.078 where: short stacking energy: -52.192 Base-Backbone interact. energy: 0.555 local terms energy: -119.817569 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -738.298394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.298394 (E_RNA) where: Base-Base interactions energy: -495.227 where: short stacking energy: -213.438 Base-Backbone interact. energy: -0.547 local terms energy: -242.525216 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -61.894 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: 71 Temperature: 0.950000 Total energy: -697.192134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.192134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.192134 (E_RNA) where: Base-Base interactions energy: -461.879 where: short stacking energy: -199.135 Base-Backbone interact. energy: -1.312 local terms energy: -234.002032 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -619.178003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.178003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.178003 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -181.388 Base-Backbone interact. energy: -0.617 local terms energy: -213.150737 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -606.367029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.367029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.367029 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -176.419 Base-Backbone interact. energy: 2.095 local terms energy: -212.572312 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -495.653477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.653477 (E_RNA) where: Base-Base interactions energy: -307.138 where: short stacking energy: -147.572 Base-Backbone interact. energy: 0.659 local terms energy: -189.173713 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -39.032 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -505.772344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.772344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.772344 (E_RNA) where: Base-Base interactions energy: -327.212 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.128 local terms energy: -178.431956 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -325.931712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.931712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.931712 (E_RNA) where: Base-Base interactions energy: -181.071 where: short stacking energy: -99.398 Base-Backbone interact. energy: -1.017 local terms energy: -143.844313 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -303.879141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.879141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879141 (E_RNA) where: Base-Base interactions energy: -166.849 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.313 local terms energy: -136.717025 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -6.518 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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -207.199118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.199118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.199118 (E_RNA) where: Base-Base interactions energy: -93.592 where: short stacking energy: -66.819 Base-Backbone interact. energy: 0.485 local terms energy: -114.091975 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -0.565 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -191.710227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.710227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.710227 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -52.181 Base-Backbone interact. energy: 0.382 local terms energy: -126.543328 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -1.542 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -733.555741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.555741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.555741 (E_RNA) where: Base-Base interactions energy: -504.890 where: short stacking energy: -228.195 Base-Backbone interact. energy: -0.794 local terms energy: -227.871292 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -709.151908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.151908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.151908 (E_RNA) where: Base-Base interactions energy: -480.099 where: short stacking energy: -186.896 Base-Backbone interact. energy: 1.557 local terms energy: -230.609522 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -629.335931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.335931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.335931 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -192.252 Base-Backbone interact. energy: -0.976 local terms energy: -207.464846 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -597.066957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066957 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -176.364 Base-Backbone interact. energy: -1.713 local terms energy: -204.598174 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -515.304643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.304643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.304643 (E_RNA) where: Base-Base interactions energy: -323.701 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.661 local terms energy: -190.942026 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -470.737686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.737686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.737686 (E_RNA) where: Base-Base interactions energy: -303.583 where: short stacking energy: -136.362 Base-Backbone interact. energy: -1.323 local terms energy: -165.831570 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -24.307 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: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -302.967584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.967584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.967584 (E_RNA) where: Base-Base interactions energy: -152.354 where: short stacking energy: -91.140 Base-Backbone interact. energy: 0.376 local terms energy: -150.989769 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.232 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: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -287.812691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.812691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.812691 (E_RNA) where: Base-Base interactions energy: -159.069 where: short stacking energy: -86.292 Base-Backbone interact. energy: 1.176 local terms energy: -129.919729 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -204.098728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.098728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.098728 (E_RNA) where: Base-Base interactions energy: -81.994 where: short stacking energy: -68.527 Base-Backbone interact. energy: -0.533 local terms energy: -121.571604 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -227.807374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.807374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.807374 (E_RNA) where: Base-Base interactions energy: -110.428 where: short stacking energy: -65.727 Base-Backbone interact. energy: -0.901 local terms energy: -116.477901 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -734.920478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.920478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.920478 (E_RNA) where: Base-Base interactions energy: -498.556 where: short stacking energy: -229.765 Base-Backbone interact. energy: -3.401 local terms energy: -232.963528 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -65.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -707.681333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.681333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.681333 (E_RNA) where: Base-Base interactions energy: -470.291 where: short stacking energy: -199.309 Base-Backbone interact. energy: -3.486 local terms energy: -233.905078 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -64.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -592.239375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.239375 (E_RNA) where: Base-Base interactions energy: -379.947 where: short stacking energy: -184.830 Base-Backbone interact. energy: -0.962 local terms energy: -211.330440 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -596.918340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.918340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918340 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -184.809 Base-Backbone interact. energy: -0.565 local terms energy: -198.161539 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -48.406 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -515.535055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.535055 (E_RNA) where: Base-Base interactions energy: -320.792 where: short stacking energy: -167.885 Base-Backbone interact. energy: -1.456 local terms energy: -193.287677 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -478.905194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.905194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.905194 (E_RNA) where: Base-Base interactions energy: -299.652 where: short stacking energy: -140.723 Base-Backbone interact. energy: -2.105 local terms energy: -177.148419 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -289.717598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.717598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.717598 (E_RNA) where: Base-Base interactions energy: -159.904 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.275 local terms energy: -129.538821 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -248.017339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.017339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.017339 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -70.691 Base-Backbone interact. energy: 0.511 local terms energy: -139.182277 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: 1.312 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -233.523124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.523124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.523124 (E_RNA) where: Base-Base interactions energy: -109.366 where: short stacking energy: -65.870 Base-Backbone interact. energy: -0.193 local terms energy: -123.963812 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -16.655 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -186.276884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.276884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.276884 (E_RNA) where: Base-Base interactions energy: -73.694 where: short stacking energy: -52.942 Base-Backbone interact. energy: 0.109 local terms energy: -112.691998 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -728.209128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.209128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.209128 (E_RNA) where: Base-Base interactions energy: -481.759 where: short stacking energy: -225.645 Base-Backbone interact. energy: -3.151 local terms energy: -243.299450 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -709.434242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.434242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.434242 (E_RNA) where: Base-Base interactions energy: -483.848 where: short stacking energy: -209.299 Base-Backbone interact. energy: -1.259 local terms energy: -224.327219 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -608.439803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.439803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439803 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -180.458 Base-Backbone interact. energy: -0.245 local terms energy: -207.550767 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -56.284 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -562.788249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788249 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.546 local terms energy: -198.179708 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -52.180 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -514.530533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.530533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.530533 (E_RNA) where: Base-Base interactions energy: -320.051 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.057 local terms energy: -194.422591 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -36.838 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -477.530666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.530666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530666 (E_RNA) where: Base-Base interactions energy: -306.608 where: short stacking energy: -149.754 Base-Backbone interact. energy: 0.810 local terms energy: -171.732863 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -33.346 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -302.582230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.582230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.582230 (E_RNA) where: Base-Base interactions energy: -152.158 where: short stacking energy: -116.593 Base-Backbone interact. energy: 0.805 local terms energy: -151.228778 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -230.734963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.734963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.734963 (E_RNA) where: Base-Base interactions energy: -80.485 where: short stacking energy: -76.668 Base-Backbone interact. energy: -1.214 local terms energy: -149.035913 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -7.539 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -273.958506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.958506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.958506 (E_RNA) where: Base-Base interactions energy: -140.399 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.686 local terms energy: -132.872966 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -183.555419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.555419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.555419 (E_RNA) where: Base-Base interactions energy: -57.730 where: short stacking energy: -50.753 Base-Backbone interact. energy: -0.537 local terms energy: -125.288541 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: 4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -732.668647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.668647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.668647 (E_RNA) where: Base-Base interactions energy: -485.381 where: short stacking energy: -232.613 Base-Backbone interact. energy: -0.564 local terms energy: -246.723669 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -707.590773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.590773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.590773 (E_RNA) where: Base-Base interactions energy: -487.721 where: short stacking energy: -208.473 Base-Backbone interact. energy: 0.421 local terms energy: -220.291040 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -62.491 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -642.402719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.402719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.402719 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -193.929 Base-Backbone interact. energy: 0.960 local terms energy: -212.826460 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.559 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -595.189137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.189137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189137 (E_RNA) where: Base-Base interactions energy: -387.729 where: short stacking energy: -180.872 Base-Backbone interact. energy: -0.198 local terms energy: -207.261673 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -532.193471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.193471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.193471 (E_RNA) where: Base-Base interactions energy: -337.726 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.351 local terms energy: -194.116812 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -478.394851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.394851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.394851 (E_RNA) where: Base-Base interactions energy: -310.363 where: short stacking energy: -134.387 Base-Backbone interact. energy: -4.127 local terms energy: -163.905422 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -272.790472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.790472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.790472 (E_RNA) where: Base-Base interactions energy: -126.448 where: short stacking energy: -93.248 Base-Backbone interact. energy: 1.961 local terms energy: -148.303559 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -13.116 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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -297.833050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.833050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.833050 (E_RNA) where: Base-Base interactions energy: -145.704 where: short stacking energy: -85.406 Base-Backbone interact. energy: -1.494 local terms energy: -150.634818 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -249.324689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.324689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.324689 (E_RNA) where: Base-Base interactions energy: -109.878 where: short stacking energy: -89.484 Base-Backbone interact. energy: -1.560 local terms energy: -137.886785 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -189.668188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.668188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.668188 (E_RNA) where: Base-Base interactions energy: -65.388 where: short stacking energy: -33.907 Base-Backbone interact. energy: -1.268 local terms energy: -123.012174 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: 8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -731.155837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.155837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.155837 (E_RNA) where: Base-Base interactions energy: -491.159 where: short stacking energy: -203.982 Base-Backbone interact. energy: 0.323 local terms energy: -240.320371 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -716.104900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.104900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.104900 (E_RNA) where: Base-Base interactions energy: -486.336 where: short stacking energy: -212.147 Base-Backbone interact. energy: -0.290 local terms energy: -229.479568 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -32.274 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -633.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.673275 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -192.028 Base-Backbone interact. energy: -0.905 local terms energy: -220.142334 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -57.948 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -576.994103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.994103 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -169.339 Base-Backbone interact. energy: -1.348 local terms energy: -197.752114 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -518.051693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.051693 (E_RNA) where: Base-Base interactions energy: -336.214 where: short stacking energy: -150.635 Base-Backbone interact. energy: -1.027 local terms energy: -180.811100 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -497.327345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327345 (E_RNA) where: Base-Base interactions energy: -303.855 where: short stacking energy: -142.642 Base-Backbone interact. energy: -1.879 local terms energy: -191.594184 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -314.694691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.694691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.694691 (E_RNA) where: Base-Base interactions energy: -183.408 where: short stacking energy: -99.724 Base-Backbone interact. energy: -1.193 local terms energy: -130.093265 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -301.935424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.935424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.935424 (E_RNA) where: Base-Base interactions energy: -167.444 where: short stacking energy: -94.196 Base-Backbone interact. energy: 2.008 local terms energy: -136.499895 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -200.676808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.676808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.676808 (E_RNA) where: Base-Base interactions energy: -82.782 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.182 local terms energy: -117.713046 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: 6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -210.732495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.732495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.732495 (E_RNA) where: Base-Base interactions energy: -96.015 where: short stacking energy: -65.690 Base-Backbone interact. energy: 0.113 local terms energy: -114.830382 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -739.156509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.156509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.156509 (E_RNA) where: Base-Base interactions energy: -500.392 where: short stacking energy: -204.101 Base-Backbone interact. energy: -0.561 local terms energy: -238.203442 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -59.766 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -715.294540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.294540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.294540 (E_RNA) where: Base-Base interactions energy: -474.252 where: short stacking energy: -215.089 Base-Backbone interact. energy: 0.035 local terms energy: -241.077317 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -627.474819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.474819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.474819 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -204.693 Base-Backbone interact. energy: 0.018 local terms energy: -216.072708 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -623.421554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.421554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.421554 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -172.284 Base-Backbone interact. energy: 0.064 local terms energy: -209.014406 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -534.087859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.087859 (E_RNA) where: Base-Base interactions energy: -340.173 where: short stacking energy: -171.415 Base-Backbone interact. energy: -1.540 local terms energy: -192.374514 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -530.996048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.996048 (E_RNA) where: Base-Base interactions energy: -331.273 where: short stacking energy: -152.029 Base-Backbone interact. energy: 0.540 local terms energy: -200.262813 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -38.128 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -331.148616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.148616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.148616 (E_RNA) where: Base-Base interactions energy: -167.159 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.594 local terms energy: -163.395073 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -32.712 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: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -257.457510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.457510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.457510 (E_RNA) where: Base-Base interactions energy: -118.236 where: short stacking energy: -72.283 Base-Backbone interact. energy: -0.968 local terms energy: -138.253997 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: 0.574 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: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -211.535478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.535478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.535478 (E_RNA) where: Base-Base interactions energy: -91.401 where: short stacking energy: -59.019 Base-Backbone interact. energy: -1.489 local terms energy: -118.646242 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: 5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -183.056975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.056975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.056975 (E_RNA) where: Base-Base interactions energy: -59.953 where: short stacking energy: -31.782 Base-Backbone interact. energy: -0.210 local terms energy: -122.894394 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: 4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -729.128115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.128115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.128115 (E_RNA) where: Base-Base interactions energy: -504.465 where: short stacking energy: -207.914 Base-Backbone interact. energy: -2.236 local terms energy: -222.427428 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -715.404498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.404498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.404498 (E_RNA) where: Base-Base interactions energy: -484.994 where: short stacking energy: -213.734 Base-Backbone interact. energy: -1.105 local terms energy: -229.304832 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -658.257321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.257321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.257321 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -195.520 Base-Backbone interact. energy: -0.260 local terms energy: -227.337029 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -643.249637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.249637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.249637 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -195.742 Base-Backbone interact. energy: -0.255 local terms energy: -212.328271 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -508.638260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.638260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.638260 (E_RNA) where: Base-Base interactions energy: -313.870 where: short stacking energy: -156.652 Base-Backbone interact. energy: -1.158 local terms energy: -193.610531 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -509.427658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.427658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.427658 (E_RNA) where: Base-Base interactions energy: -334.516 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.620 local terms energy: -174.292128 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -31.823 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -321.724573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.724573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.724573 (E_RNA) where: Base-Base interactions energy: -172.302 where: short stacking energy: -102.050 Base-Backbone interact. energy: 0.541 local terms energy: -149.963225 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -27.214 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -275.593676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.593676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.593676 (E_RNA) where: Base-Base interactions energy: -137.478 where: short stacking energy: -105.287 Base-Backbone interact. energy: -1.139 local terms energy: -136.977222 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -203.581574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.581574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.581574 (E_RNA) where: Base-Base interactions energy: -86.301 where: short stacking energy: -64.209 Base-Backbone interact. energy: -0.494 local terms energy: -116.787327 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -209.590869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.590869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590869 (E_RNA) where: Base-Base interactions energy: -80.590 where: short stacking energy: -71.785 Base-Backbone interact. energy: -0.384 local terms energy: -128.616418 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -9.429 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -723.921549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.921549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.921549 (E_RNA) where: Base-Base interactions energy: -494.563 where: short stacking energy: -202.668 Base-Backbone interact. energy: 0.561 local terms energy: -229.919344 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -56.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -722.496171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.496171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.496171 (E_RNA) where: Base-Base interactions energy: -501.495 where: short stacking energy: -224.332 Base-Backbone interact. energy: -0.191 local terms energy: -220.810300 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -670.562456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.562456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.562456 (E_RNA) where: Base-Base interactions energy: -458.484 where: short stacking energy: -199.940 Base-Backbone interact. energy: 5.311 local terms energy: -217.389155 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -54.406 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: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -618.782652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.782652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.782652 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -192.946 Base-Backbone interact. energy: -0.589 local terms energy: -202.792160 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -54.134 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -523.492488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.492488 (E_RNA) where: Base-Base interactions energy: -323.312 where: short stacking energy: -159.657 Base-Backbone interact. energy: -1.057 local terms energy: -199.124079 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -489.716109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.716109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.716109 (E_RNA) where: Base-Base interactions energy: -305.907 where: short stacking energy: -136.764 Base-Backbone interact. energy: -1.046 local terms energy: -182.762192 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -334.241883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.241883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.241883 (E_RNA) where: Base-Base interactions energy: -193.194 where: short stacking energy: -123.898 Base-Backbone interact. energy: 0.753 local terms energy: -141.800840 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -268.951488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.951488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.951488 (E_RNA) where: Base-Base interactions energy: -127.181 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.335 local terms energy: -141.435396 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -244.963308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.963308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.963308 (E_RNA) where: Base-Base interactions energy: -121.677 where: short stacking energy: -73.847 Base-Backbone interact. energy: -1.120 local terms energy: -122.166547 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -187.667271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.667271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.667271 (E_RNA) where: Base-Base interactions energy: -56.681 where: short stacking energy: -49.193 Base-Backbone interact. energy: 2.128 local terms energy: -133.114648 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -0.062 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -724.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.241896 (E_RNA) where: Base-Base interactions energy: -486.816 where: short stacking energy: -228.072 Base-Backbone interact. energy: -1.545 local terms energy: -235.880480 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -704.608379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.608379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.608379 (E_RNA) where: Base-Base interactions energy: -479.289 where: short stacking energy: -208.941 Base-Backbone interact. energy: 1.664 local terms energy: -226.983485 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -62.641 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -673.870369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.870369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.870369 (E_RNA) where: Base-Base interactions energy: -458.782 where: short stacking energy: -201.309 Base-Backbone interact. energy: -1.189 local terms energy: -213.899423 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -27.666 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -639.916183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.916183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.916183 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -174.463 Base-Backbone interact. energy: -1.034 local terms energy: -219.038333 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -51.390 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -506.397644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.397644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.397644 (E_RNA) where: Base-Base interactions energy: -324.163 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.592 local terms energy: -181.642368 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -522.599678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.599678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.599678 (E_RNA) where: Base-Base interactions energy: -334.067 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.620 local terms energy: -187.913516 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -306.948268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948268 (E_RNA) where: Base-Base interactions energy: -147.025 where: short stacking energy: -70.394 Base-Backbone interact. energy: 0.654 local terms energy: -160.577117 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -329.466578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.466578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.466578 (E_RNA) where: Base-Base interactions energy: -171.374 where: short stacking energy: -95.760 Base-Backbone interact. energy: 0.510 local terms energy: -158.602330 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -16.073 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: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -269.454985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.454985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.454985 (E_RNA) where: Base-Base interactions energy: -143.872 where: short stacking energy: -91.133 Base-Backbone interact. energy: 0.219 local terms energy: -125.801984 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -196.836526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.836526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.836526 (E_RNA) where: Base-Base interactions energy: -72.666 where: short stacking energy: -58.141 Base-Backbone interact. energy: -0.083 local terms energy: -124.087132 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -1.017 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: 81 Temperature: 0.900000 Total energy: -735.769469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.769469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.769469 (E_RNA) where: Base-Base interactions energy: -501.276 where: short stacking energy: -228.754 Base-Backbone interact. energy: -1.633 local terms energy: -232.859611 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -711.636673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.636673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.636673 (E_RNA) where: Base-Base interactions energy: -483.877 where: short stacking energy: -204.926 Base-Backbone interact. energy: -1.447 local terms energy: -226.312353 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -687.836577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.836577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.836577 (E_RNA) where: Base-Base interactions energy: -460.939 where: short stacking energy: -204.315 Base-Backbone interact. energy: -1.032 local terms energy: -225.865569 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -647.468117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.468117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.468117 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -192.685 Base-Backbone interact. energy: -0.844 local terms energy: -210.756320 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -53.138 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: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -536.809085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.809085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.809085 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -150.081 Base-Backbone interact. energy: -2.190 local terms energy: -197.365335 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -53.329 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.859326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.859326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859326 (E_RNA) where: Base-Base interactions energy: -349.553 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.865 local terms energy: -181.441132 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -298.996722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.996722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.996722 (E_RNA) where: Base-Base interactions energy: -151.851 where: short stacking energy: -91.345 Base-Backbone interact. energy: -1.176 local terms energy: -145.969556 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -293.378122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.378122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.378122 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -99.980 Base-Backbone interact. energy: 1.091 local terms energy: -148.514073 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -12.525 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -259.245500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.245500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.245500 (E_RNA) where: Base-Base interactions energy: -132.787 where: short stacking energy: -85.243 Base-Backbone interact. energy: -0.683 local terms energy: -125.775165 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -188.242912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.242912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.242912 (E_RNA) where: Base-Base interactions energy: -62.612 where: short stacking energy: -62.545 Base-Backbone interact. energy: 0.085 local terms energy: -125.716271 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -2.117 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -736.361265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.361265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.361265 (E_RNA) where: Base-Base interactions energy: -497.335 where: short stacking energy: -211.892 Base-Backbone interact. energy: -0.510 local terms energy: -238.516200 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -29.421 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -711.392972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.392972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.392972 (E_RNA) where: Base-Base interactions energy: -487.919 where: short stacking energy: -196.042 Base-Backbone interact. energy: -0.369 local terms energy: -223.105100 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -58.283 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -692.713631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.713631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.713631 (E_RNA) where: Base-Base interactions energy: -482.097 where: short stacking energy: -202.080 Base-Backbone interact. energy: -0.227 local terms energy: -210.390020 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -59.327 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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -630.984336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.984336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.984336 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -188.346 Base-Backbone interact. energy: 0.015 local terms energy: -204.150826 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -547.596927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.596927 (E_RNA) where: Base-Base interactions energy: -348.690 where: short stacking energy: -176.534 Base-Backbone interact. energy: 3.526 local terms energy: -202.432973 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -493.449043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.449043 (E_RNA) where: Base-Base interactions energy: -328.038 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.687 local terms energy: -164.724168 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -315.906842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.906842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.906842 (E_RNA) where: Base-Base interactions energy: -171.773 where: short stacking energy: -115.944 Base-Backbone interact. energy: -0.566 local terms energy: -143.568224 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -279.914675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.914675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.914675 (E_RNA) where: Base-Base interactions energy: -132.513 where: short stacking energy: -89.931 Base-Backbone interact. energy: 0.976 local terms energy: -148.377476 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -5.391 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: 82 Temperature: 1.300000 Total energy: -213.777385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.777385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777385 (E_RNA) where: Base-Base interactions energy: -83.424 where: short stacking energy: -81.845 Base-Backbone interact. energy: -1.130 local terms energy: -129.222660 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -293.463249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.463249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.463249 (E_RNA) where: Base-Base interactions energy: -154.542 where: short stacking energy: -74.964 Base-Backbone interact. energy: -1.433 local terms energy: -137.487721 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -726.888444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.888444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.888444 (E_RNA) where: Base-Base interactions energy: -493.863 where: short stacking energy: -218.564 Base-Backbone interact. energy: -0.236 local terms energy: -232.790066 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -698.293816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.293816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.293816 (E_RNA) where: Base-Base interactions energy: -464.565 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.786 local terms energy: -232.942777 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -672.429959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.429959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.429959 (E_RNA) where: Base-Base interactions energy: -459.216 where: short stacking energy: -194.170 Base-Backbone interact. energy: -0.144 local terms energy: -213.069691 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -56.113 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -589.407926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.407926 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -191.408 Base-Backbone interact. energy: -0.761 local terms energy: -204.697514 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -606.093020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093020 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -186.604 Base-Backbone interact. energy: -1.888 local terms energy: -188.297638 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -45.484 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -511.975364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.975364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975364 (E_RNA) where: Base-Base interactions energy: -323.719 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.832 local terms energy: -187.425188 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -323.359495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.359495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.359495 (E_RNA) where: Base-Base interactions energy: -185.769 where: short stacking energy: -97.135 Base-Backbone interact. energy: 1.482 local terms energy: -139.072913 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -17.423 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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -342.158386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.158386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.158386 (E_RNA) where: Base-Base interactions energy: -191.516 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.505 local terms energy: -150.138239 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -214.136985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.136985 (E_RNA) where: Base-Base interactions energy: -81.370 where: short stacking energy: -71.789 Base-Backbone interact. energy: 4.663 local terms energy: -137.429702 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -307.784450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.784450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.784450 (E_RNA) where: Base-Base interactions energy: -171.320 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.161 local terms energy: -136.302841 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -9.252 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: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -707.416511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.416511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.416511 (E_RNA) where: Base-Base interactions energy: -473.641 where: short stacking energy: -206.441 Base-Backbone interact. energy: -1.275 local terms energy: -232.500589 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -718.460777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.460777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.460777 (E_RNA) where: Base-Base interactions energy: -483.689 where: short stacking energy: -205.948 Base-Backbone interact. energy: 0.563 local terms energy: -235.334741 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -673.430978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.430978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.430978 (E_RNA) where: Base-Base interactions energy: -453.671 where: short stacking energy: -215.932 Base-Backbone interact. energy: -0.190 local terms energy: -219.570178 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -577.446126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446126 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -183.917 Base-Backbone interact. energy: -0.224 local terms energy: -200.615452 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.921 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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -575.748409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748409 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -177.071 Base-Backbone interact. energy: -2.071 local terms energy: -204.900965 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -476.856510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856510 (E_RNA) where: Base-Base interactions energy: -296.179 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.464 local terms energy: -180.213272 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -369.026271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.026271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.026271 (E_RNA) where: Base-Base interactions energy: -198.343 where: short stacking energy: -103.026 Base-Backbone interact. energy: 2.579 local terms energy: -173.262745 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -306.591671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.591671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.591671 (E_RNA) where: Base-Base interactions energy: -160.826 where: short stacking energy: -95.483 Base-Backbone interact. energy: 0.405 local terms energy: -146.171307 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -331.486367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.486367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.486367 (E_RNA) where: Base-Base interactions energy: -169.813 where: short stacking energy: -88.653 Base-Backbone interact. energy: 0.283 local terms energy: -161.956409 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -194.499763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.499763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.499763 (E_RNA) where: Base-Base interactions energy: -72.106 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.492 local terms energy: -121.901328 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: 10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -707.593383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.593383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.593383 (E_RNA) where: Base-Base interactions energy: -489.060 where: short stacking energy: -208.790 Base-Backbone interact. energy: 2.682 local terms energy: -221.215635 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -714.838924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.838924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.838924 (E_RNA) where: Base-Base interactions energy: -493.541 where: short stacking energy: -219.596 Base-Backbone interact. energy: 1.264 local terms energy: -222.561813 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -62.758 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -667.948040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.948040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.948040 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -199.207 Base-Backbone interact. energy: -0.430 local terms energy: -238.352785 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -61.469 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -598.722196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.722196 (E_RNA) where: Base-Base interactions energy: -387.804 where: short stacking energy: -184.788 Base-Backbone interact. energy: -1.683 local terms energy: -209.235250 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -55.737 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -518.396406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.396406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396406 (E_RNA) where: Base-Base interactions energy: -322.848 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.847 local terms energy: -194.701759 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -457.942645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.942645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.942645 (E_RNA) where: Base-Base interactions energy: -287.399 where: short stacking energy: -121.092 Base-Backbone interact. energy: -1.689 local terms energy: -168.854416 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -348.616117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.616117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.616117 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -123.995 Base-Backbone interact. energy: 0.579 local terms energy: -153.417673 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -354.183552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.183552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.183552 (E_RNA) where: Base-Base interactions energy: -213.309 where: short stacking energy: -93.046 Base-Backbone interact. energy: 6.606 local terms energy: -147.480238 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -265.616024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.616024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.616024 (E_RNA) where: Base-Base interactions energy: -123.997 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.526 local terms energy: -141.092348 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -19.614 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: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -193.072997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.072997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.072997 (E_RNA) where: Base-Base interactions energy: -77.019 where: short stacking energy: -67.482 Base-Backbone interact. energy: -1.189 local terms energy: -114.864828 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -723.526376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.526376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.526376 (E_RNA) where: Base-Base interactions energy: -477.893 where: short stacking energy: -224.891 Base-Backbone interact. energy: -1.210 local terms energy: -244.424049 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -65.508 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -704.226124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.226124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.226124 (E_RNA) where: Base-Base interactions energy: -474.777 where: short stacking energy: -205.256 Base-Backbone interact. energy: 1.106 local terms energy: -230.555131 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -27.540 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -689.510998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.510998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.510998 (E_RNA) where: Base-Base interactions energy: -462.428 where: short stacking energy: -208.379 Base-Backbone interact. energy: -0.514 local terms energy: -226.569531 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -585.017963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.017963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017963 (E_RNA) where: Base-Base interactions energy: -382.998 where: short stacking energy: -186.218 Base-Backbone interact. energy: -0.708 local terms energy: -201.311538 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -532.005411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005411 (E_RNA) where: Base-Base interactions energy: -336.721 where: short stacking energy: -139.659 Base-Backbone interact. energy: -1.338 local terms energy: -193.946404 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -32.231 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: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -477.137071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.137071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.137071 (E_RNA) where: Base-Base interactions energy: -311.209 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.352 local terms energy: -165.575880 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -377.301054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.301054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.301054 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.081 local terms energy: -166.103720 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -333.802075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.802075 (E_RNA) where: Base-Base interactions energy: -178.331 where: short stacking energy: -103.224 Base-Backbone interact. energy: -0.426 local terms energy: -155.045092 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -15.073 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -254.681636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.681636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.681636 (E_RNA) where: Base-Base interactions energy: -118.450 where: short stacking energy: -70.242 Base-Backbone interact. energy: -1.254 local terms energy: -134.978362 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -202.106039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.106039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.106039 (E_RNA) where: Base-Base interactions energy: -86.038 where: short stacking energy: -44.413 Base-Backbone interact. energy: 1.898 local terms energy: -117.965933 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: 4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -722.582932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.582932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.582932 (E_RNA) where: Base-Base interactions energy: -496.455 where: short stacking energy: -221.857 Base-Backbone interact. energy: -0.638 local terms energy: -225.490152 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -65.253 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -678.827652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.827652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.827652 (E_RNA) where: Base-Base interactions energy: -453.581 where: short stacking energy: -195.840 Base-Backbone interact. energy: -0.125 local terms energy: -225.120892 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -701.207511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.207511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.207511 (E_RNA) where: Base-Base interactions energy: -477.754 where: short stacking energy: -202.828 Base-Backbone interact. energy: -2.004 local terms energy: -221.449647 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -602.508667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508667 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -181.085 Base-Backbone interact. energy: 0.115 local terms energy: -207.035838 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -50.556 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -566.032584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032584 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -163.466 Base-Backbone interact. energy: -2.060 local terms energy: -181.695516 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -510.006507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.006507 (E_RNA) where: Base-Base interactions energy: -319.978 where: short stacking energy: -144.535 Base-Backbone interact. energy: 0.965 local terms energy: -190.993859 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -30.797 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -376.251357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.251357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.251357 (E_RNA) where: Base-Base interactions energy: -231.164 where: short stacking energy: -107.010 Base-Backbone interact. energy: -1.180 local terms energy: -143.907307 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -340.585744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.585744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.585744 (E_RNA) where: Base-Base interactions energy: -178.948 where: short stacking energy: -88.053 Base-Backbone interact. energy: -1.540 local terms energy: -160.097130 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -204.780625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.780625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.780625 (E_RNA) where: Base-Base interactions energy: -59.652 where: short stacking energy: -48.600 Base-Backbone interact. energy: -2.359 local terms energy: -142.769400 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -207.823911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.823911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.823911 (E_RNA) where: Base-Base interactions energy: -96.903 where: short stacking energy: -74.861 Base-Backbone interact. energy: -0.369 local terms energy: -110.551929 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: 3.659 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -705.816350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.816350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.816350 (E_RNA) where: Base-Base interactions energy: -470.320 where: short stacking energy: -210.141 Base-Backbone interact. energy: -0.484 local terms energy: -235.013252 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -711.409534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.409534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.409534 (E_RNA) where: Base-Base interactions energy: -482.087 where: short stacking energy: -215.572 Base-Backbone interact. energy: -0.716 local terms energy: -228.606521 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -30.524 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -699.610282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.610282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.610282 (E_RNA) where: Base-Base interactions energy: -472.631 where: short stacking energy: -209.448 Base-Backbone interact. energy: -0.648 local terms energy: -226.331308 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -591.682726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.682726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682726 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -170.246 Base-Backbone interact. energy: -1.324 local terms energy: -203.782404 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -579.559445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.559445 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -178.829 Base-Backbone interact. energy: -0.600 local terms energy: -193.072987 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -509.621820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621820 (E_RNA) where: Base-Base interactions energy: -322.144 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.391 local terms energy: -187.086907 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -355.862871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.862871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.862871 (E_RNA) where: Base-Base interactions energy: -212.414 where: short stacking energy: -113.789 Base-Backbone interact. energy: 1.688 local terms energy: -145.136670 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -366.025688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.025688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.025688 (E_RNA) where: Base-Base interactions energy: -206.776 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.802 local terms energy: -158.447541 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -210.376266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.376266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376266 (E_RNA) where: Base-Base interactions energy: -96.246 where: short stacking energy: -72.283 Base-Backbone interact. energy: -1.474 local terms energy: -112.655959 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -205.755627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.755627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.755627 (E_RNA) where: Base-Base interactions energy: -79.610 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.347 local terms energy: -125.799133 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -707.769340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.769340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.769340 (E_RNA) where: Base-Base interactions energy: -464.981 where: short stacking energy: -221.891 Base-Backbone interact. energy: -0.497 local terms energy: -242.291177 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -61.599 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: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -715.537123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.537123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.537123 (E_RNA) where: Base-Base interactions energy: -491.232 where: short stacking energy: -200.371 Base-Backbone interact. energy: -2.013 local terms energy: -222.291591 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -703.293377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.293377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.293377 (E_RNA) where: Base-Base interactions energy: -462.493 where: short stacking energy: -199.406 Base-Backbone interact. energy: 0.098 local terms energy: -240.898497 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -63.042 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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -575.395426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395426 (E_RNA) where: Base-Base interactions energy: -377.538 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.408 local terms energy: -197.448797 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -561.289073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289073 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -158.766 Base-Backbone interact. energy: -2.378 local terms energy: -196.381599 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -483.695181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.695181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.695181 (E_RNA) where: Base-Base interactions energy: -311.731 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.578 local terms energy: -171.386171 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -361.768585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768585 (E_RNA) where: Base-Base interactions energy: -203.689 where: short stacking energy: -98.876 Base-Backbone interact. energy: -1.890 local terms energy: -156.189210 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -343.099773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.099773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.099773 (E_RNA) where: Base-Base interactions energy: -190.524 where: short stacking energy: -110.375 Base-Backbone interact. energy: 2.459 local terms energy: -155.035229 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -12.326 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -224.235988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.235988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.235988 (E_RNA) where: Base-Base interactions energy: -93.452 where: short stacking energy: -58.072 Base-Backbone interact. energy: -1.853 local terms energy: -128.930507 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -271.868240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.868240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.868240 (E_RNA) where: Base-Base interactions energy: -121.120 where: short stacking energy: -56.403 Base-Backbone interact. energy: -0.066 local terms energy: -150.681935 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: 0.361 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: 90 Temperature: 0.900000 Total energy: -716.180912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.180912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.180912 (E_RNA) where: Base-Base interactions energy: -473.425 where: short stacking energy: -222.346 Base-Backbone interact. energy: -0.318 local terms energy: -242.437996 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -68.533 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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -710.863177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.863177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.863177 (E_RNA) where: Base-Base interactions energy: -471.885 where: short stacking energy: -204.717 Base-Backbone interact. energy: -2.809 local terms energy: -236.168921 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -33.234 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -694.413278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.413278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.413278 (E_RNA) where: Base-Base interactions energy: -473.557 where: short stacking energy: -207.734 Base-Backbone interact. energy: -0.908 local terms energy: -219.948364 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -59.492 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -595.656584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656584 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -182.312 Base-Backbone interact. energy: -0.990 local terms energy: -190.712296 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -524.730651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.730651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730651 (E_RNA) where: Base-Base interactions energy: -336.392 where: short stacking energy: -135.388 Base-Backbone interact. energy: 0.691 local terms energy: -189.029703 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -567.436225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.436225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.436225 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -180.521 Base-Backbone interact. energy: -1.624 local terms energy: -202.345803 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -361.033608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.033608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.033608 (E_RNA) where: Base-Base interactions energy: -214.074 where: short stacking energy: -105.259 Base-Backbone interact. energy: -2.091 local terms energy: -144.869077 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -22.984 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: 90 Temperature: 1.250000 Total energy: -338.847558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.847558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.847558 (E_RNA) where: Base-Base interactions energy: -175.278 where: short stacking energy: -97.651 Base-Backbone interact. energy: 0.640 local terms energy: -164.208700 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -345.306912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.306912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.306912 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -96.937 Base-Backbone interact. energy: -1.194 local terms energy: -145.351232 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -214.001149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.001149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.001149 (E_RNA) where: Base-Base interactions energy: -84.458 where: short stacking energy: -66.192 Base-Backbone interact. energy: -0.858 local terms energy: -128.684844 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -712.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.959074 (E_RNA) where: Base-Base interactions energy: -471.071 where: short stacking energy: -228.540 Base-Backbone interact. energy: -1.070 local terms energy: -240.817424 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -41.175 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -726.995692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.995692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.995692 (E_RNA) where: Base-Base interactions energy: -493.508 where: short stacking energy: -225.935 Base-Backbone interact. energy: 2.906 local terms energy: -236.393918 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -62.913 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: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -684.522154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.522154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.522154 (E_RNA) where: Base-Base interactions energy: -470.779 where: short stacking energy: -214.230 Base-Backbone interact. energy: -0.375 local terms energy: -213.368842 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -59.764 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -586.639696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639696 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.642 local terms energy: -222.882672 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -503.535547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.535547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.535547 (E_RNA) where: Base-Base interactions energy: -327.926 where: short stacking energy: -151.353 Base-Backbone interact. energy: -1.059 local terms energy: -174.550014 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -529.304311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.304311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.304311 (E_RNA) where: Base-Base interactions energy: -346.627 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.382 local terms energy: -182.295413 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -42.637 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: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -371.650555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.650555 (E_RNA) where: Base-Base interactions energy: -201.516 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.115 local terms energy: -170.019688 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -361.911721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.911721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.911721 (E_RNA) where: Base-Base interactions energy: -193.224 where: short stacking energy: -114.077 Base-Backbone interact. energy: 1.882 local terms energy: -170.570244 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -319.921249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.921249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.921249 (E_RNA) where: Base-Base interactions energy: -162.249 where: short stacking energy: -88.093 Base-Backbone interact. energy: 0.453 local terms energy: -158.124935 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -13.193 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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -191.676265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.676265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.676265 (E_RNA) where: Base-Base interactions energy: -73.072 where: short stacking energy: -57.910 Base-Backbone interact. energy: 0.819 local terms energy: -119.423246 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: 3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -744.247144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.247144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.247144 (E_RNA) where: Base-Base interactions energy: -504.842 where: short stacking energy: -226.421 Base-Backbone interact. energy: -1.718 local terms energy: -237.687436 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -705.407614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.407614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.407614 (E_RNA) where: Base-Base interactions energy: -466.480 where: short stacking energy: -217.772 Base-Backbone interact. energy: -1.281 local terms energy: -237.646412 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -685.460279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.460279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.460279 (E_RNA) where: Base-Base interactions energy: -468.167 where: short stacking energy: -201.962 Base-Backbone interact. energy: -1.929 local terms energy: -215.364757 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -56.583 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: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -565.449013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449013 (E_RNA) where: Base-Base interactions energy: -360.413 where: short stacking energy: -155.841 Base-Backbone interact. energy: -1.127 local terms energy: -203.909212 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -559.582310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.582310 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -178.327 Base-Backbone interact. energy: -0.093 local terms energy: -210.848720 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -479.639222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.639222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.639222 (E_RNA) where: Base-Base interactions energy: -316.327 where: short stacking energy: -134.413 Base-Backbone interact. energy: -1.818 local terms energy: -161.494227 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -378.822152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.822152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.822152 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.620 local terms energy: -145.183395 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -11.936 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: 92 Temperature: 1.250000 Total energy: -352.989949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.989949 (E_RNA) where: Base-Base interactions energy: -200.395 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.304 local terms energy: -152.291144 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -20.023 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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -313.810760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.810760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.810760 (E_RNA) where: Base-Base interactions energy: -168.658 where: short stacking energy: -89.476 Base-Backbone interact. energy: 1.483 local terms energy: -146.636468 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -192.676795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.676795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.676795 (E_RNA) where: Base-Base interactions energy: -59.597 where: short stacking energy: -55.440 Base-Backbone interact. energy: -0.039 local terms energy: -133.040515 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: 3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -736.902303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.902303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.902303 (E_RNA) where: Base-Base interactions energy: -490.108 where: short stacking energy: -223.309 Base-Backbone interact. energy: -0.470 local terms energy: -246.323807 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -696.523065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.523065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.523065 (E_RNA) where: Base-Base interactions energy: -469.594 where: short stacking energy: -227.977 Base-Backbone interact. energy: -1.131 local terms energy: -225.798116 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -64.735 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -696.476750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.476750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.476750 (E_RNA) where: Base-Base interactions energy: -466.622 where: short stacking energy: -202.882 Base-Backbone interact. energy: 0.194 local terms energy: -230.048608 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -32.974 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -573.179535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.179535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179535 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -173.577 Base-Backbone interact. energy: 2.643 local terms energy: -199.749652 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -523.494534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494534 (E_RNA) where: Base-Base interactions energy: -340.500 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.248 local terms energy: -182.746937 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -31.985 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -511.613811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.613811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613811 (E_RNA) where: Base-Base interactions energy: -341.722 where: short stacking energy: -160.770 Base-Backbone interact. energy: -1.157 local terms energy: -168.734883 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -367.342558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.342558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.342558 (E_RNA) where: Base-Base interactions energy: -206.269 where: short stacking energy: -116.460 Base-Backbone interact. energy: 0.063 local terms energy: -161.135871 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -17.833 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: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -310.544810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.544810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.544810 (E_RNA) where: Base-Base interactions energy: -155.787 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.672 local terms energy: -154.085825 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -310.498032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.498032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.498032 (E_RNA) where: Base-Base interactions energy: -162.607 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.920 local terms energy: -146.970495 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -4.529 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: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -198.373253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.373253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.373253 (E_RNA) where: Base-Base interactions energy: -77.980 where: short stacking energy: -54.999 Base-Backbone interact. energy: 0.685 local terms energy: -121.079065 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -744.596646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.596646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.596646 (E_RNA) where: Base-Base interactions energy: -510.687 where: short stacking energy: -233.490 Base-Backbone interact. energy: -0.992 local terms energy: -232.917124 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -700.444064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.444064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.444064 (E_RNA) where: Base-Base interactions energy: -469.724 where: short stacking energy: -207.247 Base-Backbone interact. energy: 0.011 local terms energy: -230.731160 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -62.291 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -705.640719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.640719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.640719 (E_RNA) where: Base-Base interactions energy: -480.081 where: short stacking energy: -204.200 Base-Backbone interact. energy: -1.571 local terms energy: -223.988581 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -57.425 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -568.289711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289711 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -178.808 Base-Backbone interact. energy: 0.278 local terms energy: -193.361238 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -522.493775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.493775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.493775 (E_RNA) where: Base-Base interactions energy: -329.264 where: short stacking energy: -135.029 Base-Backbone interact. energy: -1.149 local terms energy: -192.081349 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -27.652 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -564.808131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.808131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.808131 (E_RNA) where: Base-Base interactions energy: -367.392 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.521 local terms energy: -196.894978 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -44.206 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -376.217090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.217090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.217090 (E_RNA) where: Base-Base interactions energy: -213.279 where: short stacking energy: -119.216 Base-Backbone interact. energy: 0.160 local terms energy: -163.097812 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -317.753762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.753762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.753762 (E_RNA) where: Base-Base interactions energy: -162.092 where: short stacking energy: -91.634 Base-Backbone interact. energy: 0.538 local terms energy: -156.200112 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -334.086745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.086745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.086745 (E_RNA) where: Base-Base interactions energy: -181.600 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.580 local terms energy: -151.906543 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -19.321 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -242.486368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.486368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.486368 (E_RNA) where: Base-Base interactions energy: -121.913 where: short stacking energy: -66.885 Base-Backbone interact. energy: 1.934 local terms energy: -122.507244 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: 7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -727.274590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.274590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.274590 (E_RNA) where: Base-Base interactions energy: -491.214 where: short stacking energy: -211.150 Base-Backbone interact. energy: -1.247 local terms energy: -234.813343 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -61.005 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: 95 Temperature: 0.950000 Total energy: -715.472083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.472083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.472083 (E_RNA) where: Base-Base interactions energy: -493.034 where: short stacking energy: -216.136 Base-Backbone interact. energy: -0.761 local terms energy: -221.677807 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -59.053 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -686.812995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.812995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.812995 (E_RNA) where: Base-Base interactions energy: -469.490 where: short stacking energy: -214.919 Base-Backbone interact. energy: -0.301 local terms energy: -217.021423 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -555.774801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.774801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774801 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -154.352 Base-Backbone interact. energy: -1.902 local terms energy: -204.606783 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -545.406615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.406615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406615 (E_RNA) where: Base-Base interactions energy: -358.553 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.384 local terms energy: -186.469756 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -49.191 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -571.113392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.113392 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -169.606 Base-Backbone interact. energy: -1.278 local terms energy: -204.788168 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -364.803390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.803390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.803390 (E_RNA) where: Base-Base interactions energy: -204.740 where: short stacking energy: -111.672 Base-Backbone interact. energy: 0.370 local terms energy: -160.433311 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -351.898402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.898402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.898402 (E_RNA) where: Base-Base interactions energy: -204.256 where: short stacking energy: -112.116 Base-Backbone interact. energy: 3.213 local terms energy: -150.855343 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -312.440575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.440575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.440575 (E_RNA) where: Base-Base interactions energy: -179.574 where: short stacking energy: -101.145 Base-Backbone interact. energy: 2.506 local terms energy: -135.372071 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -9.441 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -192.427448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.427448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.427448 (E_RNA) where: Base-Base interactions energy: -74.774 where: short stacking energy: -68.889 Base-Backbone interact. energy: 1.721 local terms energy: -119.375068 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: 2.997 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: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -730.680410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.680410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.680410 (E_RNA) where: Base-Base interactions energy: -507.321 where: short stacking energy: -213.236 Base-Backbone interact. energy: 0.723 local terms energy: -224.082814 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -61.637 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: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -738.867675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.867675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.867675 (E_RNA) where: Base-Base interactions energy: -515.377 where: short stacking energy: -214.575 Base-Backbone interact. energy: -1.865 local terms energy: -221.624988 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -689.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.108793 (E_RNA) where: Base-Base interactions energy: -466.101 where: short stacking energy: -200.676 Base-Backbone interact. energy: -0.724 local terms energy: -222.283491 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -30.807 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -573.410954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.410954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410954 (E_RNA) where: Base-Base interactions energy: -363.232 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.381 local terms energy: -209.797856 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -47.439 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -562.230324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.230324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230324 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -163.791 Base-Backbone interact. energy: -1.456 local terms energy: -173.750678 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -528.593331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.593331 (E_RNA) where: Base-Base interactions energy: -342.329 where: short stacking energy: -171.367 Base-Backbone interact. energy: 0.247 local terms energy: -186.511277 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -350.523973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.523973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.523973 (E_RNA) where: Base-Base interactions energy: -201.304 where: short stacking energy: -105.972 Base-Backbone interact. energy: 1.040 local terms energy: -150.259131 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -351.527979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.527979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.527979 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -93.052 Base-Backbone interact. energy: 1.519 local terms energy: -170.520981 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -24.080 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -312.042446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.042446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.042446 (E_RNA) where: Base-Base interactions energy: -192.849 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.066 local terms energy: -119.127635 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -193.809504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.809504 (E_RNA) where: Base-Base interactions energy: -65.567 where: short stacking energy: -55.166 Base-Backbone interact. energy: -1.051 local terms energy: -127.191678 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -20.851 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: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -719.303542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.303542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.303542 (E_RNA) where: Base-Base interactions energy: -485.939 where: short stacking energy: -201.836 Base-Backbone interact. energy: -0.998 local terms energy: -232.366614 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -55.989 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -732.885478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.885478 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -232.993 Base-Backbone interact. energy: 0.908 local terms energy: -234.312007 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -65.929 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -680.355188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.355188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.355188 (E_RNA) where: Base-Base interactions energy: -456.002 where: short stacking energy: -212.914 Base-Backbone interact. energy: -0.786 local terms energy: -223.567842 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -59.499 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: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -559.656501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656501 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.247 local terms energy: -197.048076 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -553.855850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855850 (E_RNA) where: Base-Base interactions energy: -355.149 where: short stacking energy: -158.053 Base-Backbone interact. energy: -2.315 local terms energy: -196.391425 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -38.090 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -520.915271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915271 (E_RNA) where: Base-Base interactions energy: -310.286 where: short stacking energy: -139.443 Base-Backbone interact. energy: -1.106 local terms energy: -209.523003 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -351.960153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.960153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.960153 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -109.143 Base-Backbone interact. energy: -0.494 local terms energy: -149.689706 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -347.221617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.221617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.221617 (E_RNA) where: Base-Base interactions energy: -184.984 where: short stacking energy: -111.113 Base-Backbone interact. energy: -0.621 local terms energy: -161.616843 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -309.564696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.564696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.564696 (E_RNA) where: Base-Base interactions energy: -168.165 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.676 local terms energy: -140.723243 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -185.159886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.159886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.159886 (E_RNA) where: Base-Base interactions energy: -73.049 where: short stacking energy: -62.321 Base-Backbone interact. energy: -0.685 local terms energy: -111.425809 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: 7.671 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -733.138735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.138735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.138735 (E_RNA) where: Base-Base interactions energy: -494.902 where: short stacking energy: -228.014 Base-Backbone interact. energy: -1.430 local terms energy: -236.807254 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -62.965 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -708.745052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.745052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.745052 (E_RNA) where: Base-Base interactions energy: -466.258 where: short stacking energy: -197.951 Base-Backbone interact. energy: -1.808 local terms energy: -240.679474 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -664.753934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.753934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.753934 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -203.023 Base-Backbone interact. energy: -1.205 local terms energy: -220.494655 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -575.864413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.864413 (E_RNA) where: Base-Base interactions energy: -360.490 where: short stacking energy: -182.138 Base-Backbone interact. energy: 1.106 local terms energy: -216.480185 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -557.868873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868873 (E_RNA) where: Base-Base interactions energy: -362.222 where: short stacking energy: -157.092 Base-Backbone interact. energy: -2.896 local terms energy: -192.751501 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -496.549747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.549747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.549747 (E_RNA) where: Base-Base interactions energy: -319.896 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.817 local terms energy: -175.836984 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -41.585 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: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -393.381470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.381470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.381470 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -132.372 Base-Backbone interact. energy: -1.239 local terms energy: -159.219707 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -28.249 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -335.230419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.230419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.230419 (E_RNA) where: Base-Base interactions energy: -189.296 where: short stacking energy: -102.116 Base-Backbone interact. energy: -0.349 local terms energy: -145.585811 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -319.644099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.644099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.644099 (E_RNA) where: Base-Base interactions energy: -166.081 where: short stacking energy: -80.156 Base-Backbone interact. energy: -2.826 local terms energy: -150.737120 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -13.681 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -176.377704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.377704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.377704 (E_RNA) where: Base-Base interactions energy: -63.049 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.588 local terms energy: -112.741374 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -724.505871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.505871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.505871 (E_RNA) where: Base-Base interactions energy: -492.712 where: short stacking energy: -227.697 Base-Backbone interact. energy: -0.900 local terms energy: -230.893808 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -64.313 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -708.610309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.610309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.610309 (E_RNA) where: Base-Base interactions energy: -471.324 where: short stacking energy: -198.933 Base-Backbone interact. energy: -0.912 local terms energy: -236.374451 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -58.836 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -680.675625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.675625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.675625 (E_RNA) where: Base-Base interactions energy: -463.437 where: short stacking energy: -200.261 Base-Backbone interact. energy: 2.242 local terms energy: -219.481169 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -587.652584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652584 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.434 local terms energy: -200.673630 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -572.842573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842573 (E_RNA) where: Base-Base interactions energy: -370.207 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.693 local terms energy: -201.943166 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -45.172 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -552.623939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.623939 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.822 local terms energy: -191.139846 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -419.207245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.207245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.207245 (E_RNA) where: Base-Base interactions energy: -251.548 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.013 local terms energy: -167.645877 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -339.606226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.606226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.606226 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -109.278 Base-Backbone interact. energy: -1.333 local terms energy: -135.898678 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -14.982 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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -322.674802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.674802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.674802 (E_RNA) where: Base-Base interactions energy: -169.542 where: short stacking energy: -86.927 Base-Backbone interact. energy: -0.643 local terms energy: -152.490247 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -8.309 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -181.717619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.717619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.717619 (E_RNA) where: Base-Base interactions energy: -50.246 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.228 local terms energy: -131.243355 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: 8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -711.587335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.587335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.587335 (E_RNA) where: Base-Base interactions energy: -485.403 where: short stacking energy: -207.095 Base-Backbone interact. energy: -1.289 local terms energy: -224.895520 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -716.580676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.580676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.580676 (E_RNA) where: Base-Base interactions energy: -478.702 where: short stacking energy: -215.661 Base-Backbone interact. energy: -2.433 local terms energy: -235.445841 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -682.848564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.848564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.848564 (E_RNA) where: Base-Base interactions energy: -451.001 where: short stacking energy: -208.048 Base-Backbone interact. energy: -1.780 local terms energy: -230.067793 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -527.105722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.105722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.105722 (E_RNA) where: Base-Base interactions energy: -327.025 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.259 local terms energy: -199.821842 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -543.901163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.901163 (E_RNA) where: Base-Base interactions energy: -354.546 where: short stacking energy: -161.001 Base-Backbone interact. energy: 2.626 local terms energy: -191.980693 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -543.782586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782586 (E_RNA) where: Base-Base interactions energy: -361.960 where: short stacking energy: -143.000 Base-Backbone interact. energy: 0.180 local terms energy: -182.002546 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -30.804 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: 100 Temperature: 1.200000 Total energy: -412.040996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.040996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.040996 (E_RNA) where: Base-Base interactions energy: -249.874 where: short stacking energy: -121.079 Base-Backbone interact. energy: 2.121 local terms energy: -164.288254 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -22.781 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -373.002655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.002655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.002655 (E_RNA) where: Base-Base interactions energy: -207.809 where: short stacking energy: -118.527 Base-Backbone interact. energy: 2.360 local terms energy: -167.554362 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -337.338522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.338522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.338522 (E_RNA) where: Base-Base interactions energy: -183.375 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.190 local terms energy: -153.773743 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -189.762992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.762992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.762992 (E_RNA) where: Base-Base interactions energy: -66.877 where: short stacking energy: -40.817 Base-Backbone interact. energy: -0.243 local terms energy: -122.642346 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: 4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -720.197073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.197073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.197073 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -207.656 Base-Backbone interact. energy: -1.222 local terms energy: -225.839718 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -63.212 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: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -686.623810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.623810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.623810 (E_RNA) where: Base-Base interactions energy: -473.276 where: short stacking energy: -203.474 Base-Backbone interact. energy: -0.906 local terms energy: -212.441528 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -697.684227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.684227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.684227 (E_RNA) where: Base-Base interactions energy: -474.909 where: short stacking energy: -208.813 Base-Backbone interact. energy: -1.586 local terms energy: -221.188492 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -597.935765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935765 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -180.226 Base-Backbone interact. energy: 0.486 local terms energy: -205.573610 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -512.496450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496450 (E_RNA) where: Base-Base interactions energy: -330.499 where: short stacking energy: -147.703 Base-Backbone interact. energy: 0.336 local terms energy: -182.333688 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -430.171696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.171696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.171696 (E_RNA) where: Base-Base interactions energy: -267.143 where: short stacking energy: -123.415 Base-Backbone interact. energy: 0.524 local terms energy: -163.553407 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -505.206440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.206440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.206440 (E_RNA) where: Base-Base interactions energy: -324.411 where: short stacking energy: -140.199 Base-Backbone interact. energy: -2.776 local terms energy: -178.019396 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -339.030948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.030948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.030948 (E_RNA) where: Base-Base interactions energy: -184.709 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.973 local terms energy: -153.349385 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -321.533416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.533416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.533416 (E_RNA) where: Base-Base interactions energy: -172.106 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.654 local terms energy: -148.773378 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -202.308888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.308888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.308888 (E_RNA) where: Base-Base interactions energy: -84.060 where: short stacking energy: -71.794 Base-Backbone interact. energy: 0.653 local terms energy: -118.901787 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -11.505 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -724.798992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.798992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.798992 (E_RNA) where: Base-Base interactions energy: -491.510 where: short stacking energy: -207.526 Base-Backbone interact. energy: -1.578 local terms energy: -231.711528 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -58.734 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: 102 Temperature: 0.950000 Total energy: -689.026785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.026785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.026785 (E_RNA) where: Base-Base interactions energy: -474.181 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.761 local terms energy: -214.084773 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -699.246320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.246320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.246320 (E_RNA) where: Base-Base interactions energy: -468.059 where: short stacking energy: -204.058 Base-Backbone interact. energy: -1.306 local terms energy: -229.881610 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -62.655 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: 102 Temperature: 1.050000 Total energy: -583.712174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712174 (E_RNA) where: Base-Base interactions energy: -390.471 where: short stacking energy: -159.861 Base-Backbone interact. energy: -1.133 local terms energy: -192.108383 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -533.833403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.833403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.833403 (E_RNA) where: Base-Base interactions energy: -346.990 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.466 local terms energy: -186.377424 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -419.862329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.862329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.862329 (E_RNA) where: Base-Base interactions energy: -249.157 where: short stacking energy: -123.977 Base-Backbone interact. energy: 0.928 local terms energy: -171.632768 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -27.939 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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -351.651375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.651375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.651375 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -95.876 Base-Backbone interact. energy: -2.806 local terms energy: -145.641059 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -423.471349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.471349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.471349 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.326 local terms energy: -159.036659 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -322.159687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.159687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.159687 (E_RNA) where: Base-Base interactions energy: -175.405 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.641 local terms energy: -146.113105 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -196.131423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.131423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.131423 (E_RNA) where: Base-Base interactions energy: -67.610 where: short stacking energy: -46.385 Base-Backbone interact. energy: 0.151 local terms energy: -128.672608 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: 4.390 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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -721.062535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.062535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.062535 (E_RNA) where: Base-Base interactions energy: -490.878 where: short stacking energy: -216.628 Base-Backbone interact. energy: -0.454 local terms energy: -229.731076 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -54.244 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -696.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.457540 (E_RNA) where: Base-Base interactions energy: -469.812 where: short stacking energy: -209.460 Base-Backbone interact. energy: -1.475 local terms energy: -225.170680 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -59.142 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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -656.483930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.483930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.483930 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.935 local terms energy: -215.298304 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -49.352 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -543.947841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.947841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947841 (E_RNA) where: Base-Base interactions energy: -345.492 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.800 local terms energy: -197.655744 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -41.845 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -597.173574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173574 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.400 local terms energy: -202.173363 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -448.508847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.508847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.508847 (E_RNA) where: Base-Base interactions energy: -263.436 where: short stacking energy: -122.398 Base-Backbone interact. energy: -1.201 local terms energy: -183.871672 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -32.558 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -344.568096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.568096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.568096 (E_RNA) where: Base-Base interactions energy: -187.441 where: short stacking energy: -98.414 Base-Backbone interact. energy: 0.473 local terms energy: -157.599538 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -338.057154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.057154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.057154 (E_RNA) where: Base-Base interactions energy: -186.481 where: short stacking energy: -94.860 Base-Backbone interact. energy: -1.757 local terms energy: -149.819284 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -18.922 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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -315.588227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.588227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.588227 (E_RNA) where: Base-Base interactions energy: -183.024 where: short stacking energy: -90.496 Base-Backbone interact. energy: 4.683 local terms energy: -137.246884 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -6.694 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -212.307367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.307367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.307367 (E_RNA) where: Base-Base interactions energy: -83.153 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.794 local terms energy: -128.360477 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -723.461620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.461620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.461620 (E_RNA) where: Base-Base interactions energy: -486.821 where: short stacking energy: -211.348 Base-Backbone interact. energy: 0.922 local terms energy: -237.562705 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -718.761812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.761812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.761812 (E_RNA) where: Base-Base interactions energy: -493.954 where: short stacking energy: -223.099 Base-Backbone interact. energy: 0.276 local terms energy: -225.083336 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -59.246 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -664.462314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.462314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.462314 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -197.203 Base-Backbone interact. energy: -3.990 local terms energy: -214.543911 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.177 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: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -539.426864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426864 (E_RNA) where: Base-Base interactions energy: -335.424 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.417 local terms energy: -203.585575 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -584.798017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.798017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798017 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -191.563 Base-Backbone interact. energy: -0.465 local terms energy: -209.406216 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -52.961 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -420.794023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.794023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.794023 (E_RNA) where: Base-Base interactions energy: -246.000 where: short stacking energy: -122.378 Base-Backbone interact. energy: -2.264 local terms energy: -172.529244 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -418.676946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.676946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.676946 (E_RNA) where: Base-Base interactions energy: -254.398 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.253 local terms energy: -164.025905 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -347.926790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.926790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.926790 (E_RNA) where: Base-Base interactions energy: -199.287 where: short stacking energy: -115.880 Base-Backbone interact. energy: -1.135 local terms energy: -147.504829 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -323.421338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.421338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.421338 (E_RNA) where: Base-Base interactions energy: -166.138 where: short stacking energy: -75.649 Base-Backbone interact. energy: -1.075 local terms energy: -156.208376 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -11.255 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -200.427919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.427919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.427919 (E_RNA) where: Base-Base interactions energy: -74.481 where: short stacking energy: -61.300 Base-Backbone interact. energy: 0.111 local terms energy: -126.057628 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -2.188 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -710.667177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.667177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.667177 (E_RNA) where: Base-Base interactions energy: -482.332 where: short stacking energy: -205.432 Base-Backbone interact. energy: -0.080 local terms energy: -228.254951 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -60.282 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -715.797761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.797761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.797761 (E_RNA) where: Base-Base interactions energy: -485.349 where: short stacking energy: -215.843 Base-Backbone interact. energy: -1.517 local terms energy: -228.931550 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -672.203276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.203276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.203276 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -198.190 Base-Backbone interact. energy: 1.674 local terms energy: -224.838076 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -598.865796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865796 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -181.681 Base-Backbone interact. energy: 0.499 local terms energy: -195.650760 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -50.424 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -555.391203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391203 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.635 local terms energy: -192.833866 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -465.886998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.886998 (E_RNA) where: Base-Base interactions energy: -291.551 where: short stacking energy: -127.855 Base-Backbone interact. energy: 0.031 local terms energy: -174.367700 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -420.025069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.025069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.025069 (E_RNA) where: Base-Base interactions energy: -257.894 where: short stacking energy: -130.100 Base-Backbone interact. energy: 0.248 local terms energy: -162.379484 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -26.000 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -352.178856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.178856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.178856 (E_RNA) where: Base-Base interactions energy: -196.973 where: short stacking energy: -104.741 Base-Backbone interact. energy: -1.309 local terms energy: -153.896994 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -12.316 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -309.579857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.579857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.579857 (E_RNA) where: Base-Base interactions energy: -175.466 where: short stacking energy: -81.258 Base-Backbone interact. energy: -0.962 local terms energy: -133.151831 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -2.364 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -199.078097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.078097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.078097 (E_RNA) where: Base-Base interactions energy: -79.318 where: short stacking energy: -61.775 Base-Backbone interact. energy: -0.163 local terms energy: -119.597435 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -716.575490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.575490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.575490 (E_RNA) where: Base-Base interactions energy: -486.276 where: short stacking energy: -220.720 Base-Backbone interact. energy: -1.610 local terms energy: -228.689583 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -26.463 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -709.337242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.337242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.337242 (E_RNA) where: Base-Base interactions energy: -479.451 where: short stacking energy: -214.282 Base-Backbone interact. energy: -0.780 local terms energy: -229.107166 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -55.740 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: 106 Temperature: 1.000000 Total energy: -616.022751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.022751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.022751 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -195.374 Base-Backbone interact. energy: -2.621 local terms energy: -207.867340 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -54.644 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: 106 Temperature: 1.050000 Total energy: -645.661376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.661376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.661376 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -185.152 Base-Backbone interact. energy: -0.817 local terms energy: -206.496933 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -556.075385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075385 (E_RNA) where: Base-Base interactions energy: -372.349 where: short stacking energy: -172.383 Base-Backbone interact. energy: 1.089 local terms energy: -184.814778 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -450.216564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.216564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.216564 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.746 local terms energy: -163.389196 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -426.352819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.352819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.352819 (E_RNA) where: Base-Base interactions energy: -254.362 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.258 local terms energy: -171.732790 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -340.203339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.203339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.203339 (E_RNA) where: Base-Base interactions energy: -194.803 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.407 local terms energy: -144.993644 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -14.346 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -204.724356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.724356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.724356 (E_RNA) where: Base-Base interactions energy: -83.027 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.970 local terms energy: -120.727484 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: 4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -261.187425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.187425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.187425 (E_RNA) where: Base-Base interactions energy: -133.296 where: short stacking energy: -78.406 Base-Backbone interact. energy: -0.776 local terms energy: -127.116066 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -715.724807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.724807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.724807 (E_RNA) where: Base-Base interactions energy: -480.048 where: short stacking energy: -221.389 Base-Backbone interact. energy: -0.398 local terms energy: -235.278732 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -707.795435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.795435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.795435 (E_RNA) where: Base-Base interactions energy: -487.599 where: short stacking energy: -208.546 Base-Backbone interact. energy: 0.153 local terms energy: -220.349376 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -637.865414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.865414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.865414 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -189.076 Base-Backbone interact. energy: -0.616 local terms energy: -229.934524 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -53.070 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -635.779853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.779853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.779853 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -185.547 Base-Backbone interact. energy: -0.065 local terms energy: -202.877250 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -556.977674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.977674 (E_RNA) where: Base-Base interactions energy: -361.513 where: short stacking energy: -174.207 Base-Backbone interact. energy: -1.849 local terms energy: -193.615249 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -52.541 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -486.042633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.042633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.042633 (E_RNA) where: Base-Base interactions energy: -297.187 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.375 local terms energy: -188.481232 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -434.893689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.893689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.893689 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -139.779 Base-Backbone interact. energy: 2.482 local terms energy: -180.083287 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -234.307639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.307639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.307639 (E_RNA) where: Base-Base interactions energy: -98.084 where: short stacking energy: -94.711 Base-Backbone interact. energy: -0.180 local terms energy: -136.043824 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -304.017826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.017826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.017826 (E_RNA) where: Base-Base interactions energy: -160.763 where: short stacking energy: -96.175 Base-Backbone interact. energy: -0.468 local terms energy: -142.786757 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -278.229733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.229733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.229733 (E_RNA) where: Base-Base interactions energy: -161.366 where: short stacking energy: -87.097 Base-Backbone interact. energy: -1.344 local terms energy: -115.519767 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -744.955423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.955423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.955423 (E_RNA) where: Base-Base interactions energy: -491.024 where: short stacking energy: -224.569 Base-Backbone interact. energy: -0.526 local terms energy: -253.405254 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -710.687229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.687229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.687229 (E_RNA) where: Base-Base interactions energy: -488.963 where: short stacking energy: -201.728 Base-Backbone interact. energy: -0.134 local terms energy: -221.590561 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -672.444170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.444170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.444170 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -203.875 Base-Backbone interact. energy: -0.856 local terms energy: -244.786925 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -37.059 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -631.180028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.180028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.180028 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -183.800 Base-Backbone interact. energy: -0.982 local terms energy: -203.311392 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -474.886768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.886768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.886768 (E_RNA) where: Base-Base interactions energy: -301.751 where: short stacking energy: -136.125 Base-Backbone interact. energy: 3.130 local terms energy: -176.265687 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -547.764730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.764730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.764730 (E_RNA) where: Base-Base interactions energy: -343.657 where: short stacking energy: -163.637 Base-Backbone interact. energy: -1.489 local terms energy: -202.617982 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -476.237227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.237227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.237227 (E_RNA) where: Base-Base interactions energy: -298.985 where: short stacking energy: -151.049 Base-Backbone interact. energy: -1.238 local terms energy: -176.014259 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -231.096037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.096037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.096037 (E_RNA) where: Base-Base interactions energy: -99.357 where: short stacking energy: -77.287 Base-Backbone interact. energy: -0.524 local terms energy: -131.214769 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -6.539 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: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -303.680658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.680658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.680658 (E_RNA) where: Base-Base interactions energy: -157.280 where: short stacking energy: -86.080 Base-Backbone interact. energy: 0.652 local terms energy: -147.052583 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -13.064 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -282.402757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.402757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.402757 (E_RNA) where: Base-Base interactions energy: -151.045 where: short stacking energy: -84.675 Base-Backbone interact. energy: 3.001 local terms energy: -134.359230 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -733.809663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.809663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.809663 (E_RNA) where: Base-Base interactions energy: -502.765 where: short stacking energy: -222.021 Base-Backbone interact. energy: -1.232 local terms energy: -229.812112 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -710.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.648411 (E_RNA) where: Base-Base interactions energy: -480.634 where: short stacking energy: -206.269 Base-Backbone interact. energy: -0.336 local terms energy: -229.678222 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -33.712 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: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -642.250534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.250534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.250534 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -208.022 Base-Backbone interact. energy: -1.347 local terms energy: -219.250793 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -679.602339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.602339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.602339 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -195.255 Base-Backbone interact. energy: 1.287 local terms energy: -215.871183 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -32.149 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -479.799205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.799205 (E_RNA) where: Base-Base interactions energy: -293.898 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.063 local terms energy: -185.838401 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -29.515 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -489.123419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123419 (E_RNA) where: Base-Base interactions energy: -307.873 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.557 local terms energy: -180.693758 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -45.285 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -484.392433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.392433 (E_RNA) where: Base-Base interactions energy: -314.367 where: short stacking energy: -147.158 Base-Backbone interact. energy: 2.059 local terms energy: -172.083951 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -42.755 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -302.726056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.726056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.726056 (E_RNA) where: Base-Base interactions energy: -167.270 where: short stacking energy: -80.405 Base-Backbone interact. energy: 3.052 local terms energy: -138.508117 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -3.925 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -224.840142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.840142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.840142 (E_RNA) where: Base-Base interactions energy: -88.307 where: short stacking energy: -60.068 Base-Backbone interact. energy: 0.727 local terms energy: -137.260637 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -274.474986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.474986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.474986 (E_RNA) where: Base-Base interactions energy: -156.647 where: short stacking energy: -83.868 Base-Backbone interact. energy: 0.598 local terms energy: -118.426385 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -728.319577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.319577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.319577 (E_RNA) where: Base-Base interactions energy: -499.218 where: short stacking energy: -220.692 Base-Backbone interact. energy: -0.882 local terms energy: -228.220117 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -735.313133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.313133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.313133 (E_RNA) where: Base-Base interactions energy: -505.591 where: short stacking energy: -229.288 Base-Backbone interact. energy: 0.244 local terms energy: -229.966481 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -65.066 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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -677.001865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.001865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.001865 (E_RNA) where: Base-Base interactions energy: -450.221 where: short stacking energy: -188.763 Base-Backbone interact. energy: -0.357 local terms energy: -226.423675 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -59.066 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -634.652451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.652451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.652451 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -193.067 Base-Backbone interact. energy: -1.819 local terms energy: -209.420323 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -56.650 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -508.127669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.127669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.127669 (E_RNA) where: Base-Base interactions energy: -313.940 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.250 local terms energy: -193.937217 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -419.283706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.283706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.283706 (E_RNA) where: Base-Base interactions energy: -261.997 where: short stacking energy: -117.095 Base-Backbone interact. energy: 0.610 local terms energy: -157.896704 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -16.897 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -368.849562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.849562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.849562 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -92.828 Base-Backbone interact. energy: 0.783 local terms energy: -176.656471 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -324.769937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.769937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.769937 (E_RNA) where: Base-Base interactions energy: -175.182 where: short stacking energy: -105.943 Base-Backbone interact. energy: 2.683 local terms energy: -152.270657 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -311.738253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.738253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.738253 (E_RNA) where: Base-Base interactions energy: -174.565 where: short stacking energy: -94.239 Base-Backbone interact. energy: -1.169 local terms energy: -136.004170 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -188.038364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.038364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.038364 (E_RNA) where: Base-Base interactions energy: -77.720 where: short stacking energy: -66.458 Base-Backbone interact. energy: 0.302 local terms energy: -110.620543 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -735.272528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.272528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.272528 (E_RNA) where: Base-Base interactions energy: -503.726 where: short stacking energy: -218.441 Base-Backbone interact. energy: -1.396 local terms energy: -230.150760 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -63.877 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -729.344951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.344951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.344951 (E_RNA) where: Base-Base interactions energy: -500.358 where: short stacking energy: -230.465 Base-Backbone interact. energy: -1.179 local terms energy: -227.807202 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -67.446 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -692.735984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.735984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.735984 (E_RNA) where: Base-Base interactions energy: -459.720 where: short stacking energy: -196.474 Base-Backbone interact. energy: -0.671 local terms energy: -232.345120 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -61.039 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: 111 Temperature: 1.050000 Total energy: -631.082413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.082413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.082413 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -205.648 Base-Backbone interact. energy: 1.137 local terms energy: -215.708464 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -57.965 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -533.216925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.216925 (E_RNA) where: Base-Base interactions energy: -341.275 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.388 local terms energy: -191.554310 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -436.847950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.847950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.847950 (E_RNA) where: Base-Base interactions energy: -269.796 where: short stacking energy: -124.894 Base-Backbone interact. energy: -1.527 local terms energy: -165.524882 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -21.694 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -344.818612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.818612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.818612 (E_RNA) where: Base-Base interactions energy: -178.864 where: short stacking energy: -107.490 Base-Backbone interact. energy: -0.417 local terms energy: -165.537789 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -345.241125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.241125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.241125 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.395 local terms energy: -159.120329 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -288.832853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.832853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.832853 (E_RNA) where: Base-Base interactions energy: -142.383 where: short stacking energy: -74.968 Base-Backbone interact. energy: -1.251 local terms energy: -145.199098 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: 1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -212.755751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.755751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.755751 (E_RNA) where: Base-Base interactions energy: -72.796 where: short stacking energy: -61.734 Base-Backbone interact. energy: -2.193 local terms energy: -137.766452 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -18.362 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -752.942572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.942572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.942572 (E_RNA) where: Base-Base interactions energy: -514.749 where: short stacking energy: -224.804 Base-Backbone interact. energy: -1.443 local terms energy: -236.749897 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -725.084660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.084660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.084660 (E_RNA) where: Base-Base interactions energy: -501.481 where: short stacking energy: -223.966 Base-Backbone interact. energy: 0.979 local terms energy: -224.582992 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -692.268613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.268613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.268613 (E_RNA) where: Base-Base interactions energy: -470.013 where: short stacking energy: -192.647 Base-Backbone interact. energy: -0.842 local terms energy: -221.414439 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -59.652 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: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -629.754064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.754064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.754064 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -192.422 Base-Backbone interact. energy: -0.032 local terms energy: -221.924175 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -511.889035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889035 (E_RNA) where: Base-Base interactions energy: -307.071 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.300 local terms energy: -204.517907 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -467.894769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.894769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.894769 (E_RNA) where: Base-Base interactions energy: -293.365 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.973 local terms energy: -173.556710 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -28.232 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -357.629791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.629791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.629791 (E_RNA) where: Base-Base interactions energy: -202.839 where: short stacking energy: -96.269 Base-Backbone interact. energy: 2.346 local terms energy: -157.137142 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -343.970485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.970485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.970485 (E_RNA) where: Base-Base interactions energy: -199.480 where: short stacking energy: -108.896 Base-Backbone interact. energy: -0.253 local terms energy: -144.237396 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -326.440325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.440325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440325 (E_RNA) where: Base-Base interactions energy: -169.839 where: short stacking energy: -96.543 Base-Backbone interact. energy: 0.299 local terms energy: -156.900338 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -183.000254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.000254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.000254 (E_RNA) where: Base-Base interactions energy: -61.685 where: short stacking energy: -43.415 Base-Backbone interact. energy: -0.598 local terms energy: -120.717669 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: 6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -746.050877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.050877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.050877 (E_RNA) where: Base-Base interactions energy: -528.514 where: short stacking energy: -212.832 Base-Backbone interact. energy: -1.927 local terms energy: -215.609549 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -55.732 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: 113 Temperature: 0.950000 Total energy: -710.000283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.000283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.000283 (E_RNA) where: Base-Base interactions energy: -489.314 where: short stacking energy: -195.221 Base-Backbone interact. energy: -0.996 local terms energy: -219.689651 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -54.462 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: 113 Temperature: 1.000000 Total energy: -704.956525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.956525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.956525 (E_RNA) where: Base-Base interactions energy: -481.384 where: short stacking energy: -207.764 Base-Backbone interact. energy: -0.729 local terms energy: -222.843576 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -624.348678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.348678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.348678 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -190.393 Base-Backbone interact. energy: -1.272 local terms energy: -207.602922 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -515.735686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.735686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735686 (E_RNA) where: Base-Base interactions energy: -322.899 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.084 local terms energy: -192.752646 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -487.377900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.377900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.377900 (E_RNA) where: Base-Base interactions energy: -302.603 where: short stacking energy: -154.716 Base-Backbone interact. energy: 0.202 local terms energy: -184.977494 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -289.392450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.392450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.392450 (E_RNA) where: Base-Base interactions energy: -143.062 where: short stacking energy: -79.167 Base-Backbone interact. energy: -2.013 local terms energy: -144.317302 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -9.179 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -334.111440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.111440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.111440 (E_RNA) where: Base-Base interactions energy: -178.985 where: short stacking energy: -89.236 Base-Backbone interact. energy: 0.616 local terms energy: -155.743103 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -303.244434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.244434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.244434 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -91.588 Base-Backbone interact. energy: 5.440 local terms energy: -145.975812 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -203.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.601847 (E_RNA) where: Base-Base interactions energy: -92.463 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.126 local terms energy: -111.012477 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 2.492 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: 114 Temperature: 0.900000 Total energy: -754.612889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.612889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.612889 (E_RNA) where: Base-Base interactions energy: -515.692 where: short stacking energy: -225.953 Base-Backbone interact. energy: -0.804 local terms energy: -238.116340 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -715.397508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.397508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.397508 (E_RNA) where: Base-Base interactions energy: -497.396 where: short stacking energy: -201.126 Base-Backbone interact. energy: -0.856 local terms energy: -217.145486 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -692.984463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.984463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.984463 (E_RNA) where: Base-Base interactions energy: -461.844 where: short stacking energy: -202.661 Base-Backbone interact. energy: -1.853 local terms energy: -229.288239 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -65.800 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: 114 Temperature: 1.050000 Total energy: -645.695610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.695610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.695610 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -191.000 Base-Backbone interact. energy: -0.105 local terms energy: -223.815720 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -493.210821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210821 (E_RNA) where: Base-Base interactions energy: -300.857 where: short stacking energy: -138.266 Base-Backbone interact. energy: -2.907 local terms energy: -189.447484 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -479.280135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.280135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.280135 (E_RNA) where: Base-Base interactions energy: -302.388 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.836 local terms energy: -176.055922 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -364.565361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.565361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.565361 (E_RNA) where: Base-Base interactions energy: -203.865 where: short stacking energy: -106.345 Base-Backbone interact. energy: 0.414 local terms energy: -161.113723 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -24.756 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -298.980261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.980261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.980261 (E_RNA) where: Base-Base interactions energy: -153.091 where: short stacking energy: -98.135 Base-Backbone interact. energy: -0.149 local terms energy: -145.740439 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -316.281979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.281979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.281979 (E_RNA) where: Base-Base interactions energy: -180.153 where: short stacking energy: -93.683 Base-Backbone interact. energy: -1.888 local terms energy: -134.240505 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -15.965 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -205.467058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.467058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.467058 (E_RNA) where: Base-Base interactions energy: -91.743 where: short stacking energy: -70.194 Base-Backbone interact. energy: 1.540 local terms energy: -115.263463 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -6.453 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: 115 Temperature: 0.900000 Total energy: -739.574233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.574233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.574233 (E_RNA) where: Base-Base interactions energy: -507.348 where: short stacking energy: -218.883 Base-Backbone interact. energy: -1.030 local terms energy: -231.196285 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -59.604 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: 115 Temperature: 0.950000 Total energy: -725.779058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.779058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.779058 (E_RNA) where: Base-Base interactions energy: -495.640 where: short stacking energy: -210.718 Base-Backbone interact. energy: -0.418 local terms energy: -229.721143 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -666.660014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.660014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.660014 (E_RNA) where: Base-Base interactions energy: -454.077 where: short stacking energy: -181.551 Base-Backbone interact. energy: -1.803 local terms energy: -210.780281 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -55.536 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: 115 Temperature: 1.050000 Total energy: -648.199953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.199953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.199953 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -200.441 Base-Backbone interact. energy: -1.708 local terms energy: -226.295848 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -518.871964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.871964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.871964 (E_RNA) where: Base-Base interactions energy: -323.526 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.855 local terms energy: -194.491018 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -482.602766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.602766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.602766 (E_RNA) where: Base-Base interactions energy: -297.320 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.160 local terms energy: -185.122933 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -31.980 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: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -348.730971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.730971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.730971 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.768 local terms energy: -138.728745 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -336.468565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.468565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.468565 (E_RNA) where: Base-Base interactions energy: -191.866 where: short stacking energy: -88.645 Base-Backbone interact. energy: 0.314 local terms energy: -144.917363 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -273.593316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.593316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.593316 (E_RNA) where: Base-Base interactions energy: -152.988 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.499 local terms energy: -120.106319 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -6.933 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -190.522671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.522671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.522671 (E_RNA) where: Base-Base interactions energy: -64.577 where: short stacking energy: -60.758 Base-Backbone interact. energy: 0.860 local terms energy: -126.806303 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -738.167236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.167236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.167236 (E_RNA) where: Base-Base interactions energy: -496.435 where: short stacking energy: -217.667 Base-Backbone interact. energy: -0.588 local terms energy: -241.144435 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -713.980849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.980849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.980849 (E_RNA) where: Base-Base interactions energy: -497.260 where: short stacking energy: -207.705 Base-Backbone interact. energy: -0.351 local terms energy: -216.370384 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -671.244134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.244134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.244134 (E_RNA) where: Base-Base interactions energy: -464.753 where: short stacking energy: -196.547 Base-Backbone interact. energy: -1.239 local terms energy: -205.252161 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -651.997222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.997222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.997222 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -204.686 Base-Backbone interact. energy: -0.246 local terms energy: -219.794794 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -492.145031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.145031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.145031 (E_RNA) where: Base-Base interactions energy: -315.207 where: short stacking energy: -154.674 Base-Backbone interact. energy: 1.912 local terms energy: -178.849528 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -469.279475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.279475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.279475 (E_RNA) where: Base-Base interactions energy: -285.685 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.676 local terms energy: -182.918748 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -349.936851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.936851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.936851 (E_RNA) where: Base-Base interactions energy: -219.350 where: short stacking energy: -97.815 Base-Backbone interact. energy: 0.836 local terms energy: -131.422853 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -2.966 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -320.683205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.683205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.683205 (E_RNA) where: Base-Base interactions energy: -171.093 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.005 local terms energy: -149.584854 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -239.197880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.197880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.197880 (E_RNA) where: Base-Base interactions energy: -127.816 where: short stacking energy: -69.234 Base-Backbone interact. energy: -0.775 local terms energy: -110.607261 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: 2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -194.712032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.712032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.712032 (E_RNA) where: Base-Base interactions energy: -59.807 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.775 local terms energy: -134.130043 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.470 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -718.166536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.166536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.166536 (E_RNA) where: Base-Base interactions energy: -479.391 where: short stacking energy: -214.315 Base-Backbone interact. energy: -0.769 local terms energy: -238.006423 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -697.007374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.007374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.007374 (E_RNA) where: Base-Base interactions energy: -482.840 where: short stacking energy: -192.328 Base-Backbone interact. energy: 4.291 local terms energy: -218.458995 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -56.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -705.321016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.321016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.321016 (E_RNA) where: Base-Base interactions energy: -488.525 where: short stacking energy: -217.945 Base-Backbone interact. energy: -0.104 local terms energy: -216.691309 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -61.925 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: 117 Temperature: 1.050000 Total energy: -624.468446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.468446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.468446 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -188.012 Base-Backbone interact. energy: -0.257 local terms energy: -216.009794 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -564.620346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.620346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620346 (E_RNA) where: Base-Base interactions energy: -359.758 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.644 local terms energy: -204.218684 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -28.918 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -445.878805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.878805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.878805 (E_RNA) where: Base-Base interactions energy: -281.561 where: short stacking energy: -133.276 Base-Backbone interact. energy: 1.035 local terms energy: -165.352434 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -354.258363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.258363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.258363 (E_RNA) where: Base-Base interactions energy: -204.514 where: short stacking energy: -121.116 Base-Backbone interact. energy: -1.425 local terms energy: -148.319031 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -24.296 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -325.250267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.250267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.250267 (E_RNA) where: Base-Base interactions energy: -174.998 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.439 local terms energy: -149.813231 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -15.567 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -200.001965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.001965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.001965 (E_RNA) where: Base-Base interactions energy: -67.320 where: short stacking energy: -61.499 Base-Backbone interact. energy: 3.202 local terms energy: -135.884465 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -228.752283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.752283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.752283 (E_RNA) where: Base-Base interactions energy: -71.775 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.829 local terms energy: -156.148101 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -719.448273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.448273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.448273 (E_RNA) where: Base-Base interactions energy: -493.403 where: short stacking energy: -192.882 Base-Backbone interact. energy: -0.119 local terms energy: -225.926834 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -725.218916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.218916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.218916 (E_RNA) where: Base-Base interactions energy: -483.461 where: short stacking energy: -218.286 Base-Backbone interact. energy: 0.531 local terms energy: -242.289102 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -59.617 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: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -682.653815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.653815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.653815 (E_RNA) where: Base-Base interactions energy: -458.151 where: short stacking energy: -200.961 Base-Backbone interact. energy: -1.117 local terms energy: -223.385213 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -56.271 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: 118 Temperature: 1.050000 Total energy: -638.394767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.394767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.394767 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -209.027 Base-Backbone interact. energy: -0.429 local terms energy: -210.744549 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -31.188 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -574.381934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381934 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -193.242 Base-Backbone interact. energy: -0.124 local terms energy: -207.624386 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -434.617381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.617381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.617381 (E_RNA) where: Base-Base interactions energy: -260.125 where: short stacking energy: -116.190 Base-Backbone interact. energy: 1.914 local terms energy: -176.406543 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -364.874384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.874384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.874384 (E_RNA) where: Base-Base interactions energy: -200.589 where: short stacking energy: -117.275 Base-Backbone interact. energy: -1.387 local terms energy: -162.898563 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -21.614 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -350.594191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.594191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594191 (E_RNA) where: Base-Base interactions energy: -216.342 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.751 local terms energy: -133.501339 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -203.102220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.102220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.102220 (E_RNA) where: Base-Base interactions energy: -64.451 where: short stacking energy: -63.003 Base-Backbone interact. energy: -2.703 local terms energy: -135.948091 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: 1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -194.017949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.017949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.017949 (E_RNA) where: Base-Base interactions energy: -64.727 where: short stacking energy: -62.280 Base-Backbone interact. energy: -0.481 local terms energy: -128.809708 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -709.923416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.923416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.923416 (E_RNA) where: Base-Base interactions energy: -490.582 where: short stacking energy: -187.451 Base-Backbone interact. energy: 0.334 local terms energy: -219.675741 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -717.962992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.962992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.962992 (E_RNA) where: Base-Base interactions energy: -490.199 where: short stacking energy: -206.555 Base-Backbone interact. energy: -2.546 local terms energy: -225.217118 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -62.847 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -693.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.495659 (E_RNA) where: Base-Base interactions energy: -473.013 where: short stacking energy: -211.224 Base-Backbone interact. energy: -0.517 local terms energy: -219.965170 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -61.280 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -624.891039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.891039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.891039 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -202.733 Base-Backbone interact. energy: -0.118 local terms energy: -215.794190 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -619.991699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.991699 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -178.622 Base-Backbone interact. energy: -0.336 local terms energy: -216.286737 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -469.716876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.716876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.716876 (E_RNA) where: Base-Base interactions energy: -296.986 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.374 local terms energy: -172.356954 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.593 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: 119 Temperature: 1.200000 Total energy: -377.840235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.840235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840235 (E_RNA) where: Base-Base interactions energy: -230.584 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.837 local terms energy: -146.419475 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -25.821 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -328.615563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.615563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.615563 (E_RNA) where: Base-Base interactions energy: -195.183 where: short stacking energy: -104.833 Base-Backbone interact. energy: 0.111 local terms energy: -133.543747 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -209.512771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.512771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.512771 (E_RNA) where: Base-Base interactions energy: -62.860 where: short stacking energy: -57.257 Base-Backbone interact. energy: -0.476 local terms energy: -146.177632 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -7.833 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -205.195033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195033 (E_RNA) where: Base-Base interactions energy: -76.989 where: short stacking energy: -62.217 Base-Backbone interact. energy: -0.440 local terms energy: -127.766487 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -8.233 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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -729.988119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.988119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.988119 (E_RNA) where: Base-Base interactions energy: -510.299 where: short stacking energy: -219.704 Base-Backbone interact. energy: -1.575 local terms energy: -218.114952 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -702.873410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.873410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.873410 (E_RNA) where: Base-Base interactions energy: -474.266 where: short stacking energy: -208.168 Base-Backbone interact. energy: -1.056 local terms energy: -227.552104 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -696.122285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.122285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.122285 (E_RNA) where: Base-Base interactions energy: -464.191 where: short stacking energy: -218.176 Base-Backbone interact. energy: 0.190 local terms energy: -232.120654 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -651.994077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.994077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.994077 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -207.963 Base-Backbone interact. energy: -0.144 local terms energy: -227.871382 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -64.781 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -639.058042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.058042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.058042 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -198.036 Base-Backbone interact. energy: 0.007 local terms energy: -223.561176 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -31.625 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -491.681473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.681473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.681473 (E_RNA) where: Base-Base interactions energy: -295.125 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.916 local terms energy: -195.640616 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -388.714872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.714872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.714872 (E_RNA) where: Base-Base interactions energy: -239.774 where: short stacking energy: -114.493 Base-Backbone interact. energy: 0.618 local terms energy: -149.558477 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -325.395534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.395534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.395534 (E_RNA) where: Base-Base interactions energy: -180.613 where: short stacking energy: -90.735 Base-Backbone interact. energy: 1.182 local terms energy: -145.964348 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -195.930092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.930092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.930092 (E_RNA) where: Base-Base interactions energy: -73.953 where: short stacking energy: -61.922 Base-Backbone interact. energy: 1.710 local terms energy: -123.687765 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -186.039153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.039153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.039153 (E_RNA) where: Base-Base interactions energy: -52.879 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.696 local terms energy: -132.464487 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -734.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.505430 (E_RNA) where: Base-Base interactions energy: -502.134 where: short stacking energy: -225.096 Base-Backbone interact. energy: -1.088 local terms energy: -231.284224 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -691.287728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.287728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.287728 (E_RNA) where: Base-Base interactions energy: -471.490 where: short stacking energy: -210.526 Base-Backbone interact. energy: -0.776 local terms energy: -219.022362 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -60.408 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: 121 Temperature: 1.000000 Total energy: -698.349757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.349757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.349757 (E_RNA) where: Base-Base interactions energy: -477.922 where: short stacking energy: -214.838 Base-Backbone interact. energy: -0.977 local terms energy: -219.450018 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -29.194 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: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -620.261662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.261662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.261662 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -203.873 Base-Backbone interact. energy: -0.227 local terms energy: -225.838250 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -610.834148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.834148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.834148 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -209.681 Base-Backbone interact. energy: -0.045 local terms energy: -209.764641 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -54.759 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -482.539535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.539535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.539535 (E_RNA) where: Base-Base interactions energy: -299.469 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.033 local terms energy: -183.037532 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -382.737778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.737778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.737778 (E_RNA) where: Base-Base interactions energy: -242.455 where: short stacking energy: -132.186 Base-Backbone interact. energy: -0.654 local terms energy: -139.628912 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -15.948 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: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -317.053126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.053126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.053126 (E_RNA) where: Base-Base interactions energy: -169.398 where: short stacking energy: -93.544 Base-Backbone interact. energy: -1.455 local terms energy: -146.199881 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -3.841 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -231.143675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.143675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.143675 (E_RNA) where: Base-Base interactions energy: -87.424 where: short stacking energy: -83.582 Base-Backbone interact. energy: -0.338 local terms energy: -143.381444 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -10.895 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: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -193.332751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.332751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.332751 (E_RNA) where: Base-Base interactions energy: -68.508 where: short stacking energy: -63.233 Base-Backbone interact. energy: 1.346 local terms energy: -126.169861 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -703.580361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.580361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.580361 (E_RNA) where: Base-Base interactions energy: -467.448 where: short stacking energy: -194.266 Base-Backbone interact. energy: -0.779 local terms energy: -235.353493 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -720.998079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.998079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.998079 (E_RNA) where: Base-Base interactions energy: -494.653 where: short stacking energy: -205.825 Base-Backbone interact. energy: -3.347 local terms energy: -222.997832 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -59.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -705.908269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.908269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.908269 (E_RNA) where: Base-Base interactions energy: -478.855 where: short stacking energy: -219.379 Base-Backbone interact. energy: -0.694 local terms energy: -226.359306 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -636.488469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.488469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.488469 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.983 local terms energy: -230.600775 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -32.910 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -608.142628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.142628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.142628 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -209.975 Base-Backbone interact. energy: -0.108 local terms energy: -211.337993 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -63.447 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -501.145665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145665 (E_RNA) where: Base-Base interactions energy: -321.874 where: short stacking energy: -157.215 Base-Backbone interact. energy: -1.176 local terms energy: -178.095662 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -30.947 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: 122 Temperature: 1.200000 Total energy: -425.987580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.987580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.987580 (E_RNA) where: Base-Base interactions energy: -248.702 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.611 local terms energy: -176.675301 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -334.234290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.234290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.234290 (E_RNA) where: Base-Base interactions energy: -177.073 where: short stacking energy: -101.295 Base-Backbone interact. energy: 0.309 local terms energy: -157.470697 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -196.520676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.520676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.520676 (E_RNA) where: Base-Base interactions energy: -62.032 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.848 local terms energy: -133.641209 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: 7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -181.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.641654 (E_RNA) where: Base-Base interactions energy: -34.368 where: short stacking energy: -32.510 Base-Backbone interact. energy: -0.387 local terms energy: -146.886957 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -702.077909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.077909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.077909 (E_RNA) where: Base-Base interactions energy: -472.371 where: short stacking energy: -199.347 Base-Backbone interact. energy: -0.247 local terms energy: -229.459940 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -53.381 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -716.971291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.971291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.971291 (E_RNA) where: Base-Base interactions energy: -484.075 where: short stacking energy: -220.615 Base-Backbone interact. energy: -0.132 local terms energy: -232.764595 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -697.461278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.461278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.461278 (E_RNA) where: Base-Base interactions energy: -472.438 where: short stacking energy: -194.569 Base-Backbone interact. energy: 0.690 local terms energy: -225.713423 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -57.490 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -618.796460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.796460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.796460 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -209.854 Base-Backbone interact. energy: -0.133 local terms energy: -206.479793 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -617.359006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.359006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.359006 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -199.810 Base-Backbone interact. energy: 0.234 local terms energy: -215.090568 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -56.929 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -497.141734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.141734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.141734 (E_RNA) where: Base-Base interactions energy: -315.880 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.963 local terms energy: -180.299005 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -461.584606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.584606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.584606 (E_RNA) where: Base-Base interactions energy: -284.454 where: short stacking energy: -134.824 Base-Backbone interact. energy: -1.610 local terms energy: -175.521165 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -349.641909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641909 (E_RNA) where: Base-Base interactions energy: -201.903 where: short stacking energy: -102.497 Base-Backbone interact. energy: -0.810 local terms energy: -146.929219 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -213.632426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.632426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.632426 (E_RNA) where: Base-Base interactions energy: -86.957 where: short stacking energy: -72.157 Base-Backbone interact. energy: 0.096 local terms energy: -126.771285 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -190.296329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.296329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.296329 (E_RNA) where: Base-Base interactions energy: -57.350 where: short stacking energy: -48.652 Base-Backbone interact. energy: -1.068 local terms energy: -131.877780 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -735.673734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.673734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.673734 (E_RNA) where: Base-Base interactions energy: -503.435 where: short stacking energy: -214.856 Base-Backbone interact. energy: -1.364 local terms energy: -230.874573 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -64.959 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -706.534740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.534740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.534740 (E_RNA) where: Base-Base interactions energy: -496.827 where: short stacking energy: -209.027 Base-Backbone interact. energy: -0.789 local terms energy: -208.919049 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -689.619016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.619016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.619016 (E_RNA) where: Base-Base interactions energy: -475.975 where: short stacking energy: -197.546 Base-Backbone interact. energy: -1.260 local terms energy: -212.384559 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -649.111474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.111474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.111474 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -205.891 Base-Backbone interact. energy: -0.585 local terms energy: -230.884809 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -607.310323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.310323 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -185.780 Base-Backbone interact. energy: 0.061 local terms energy: -196.361573 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.968 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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -514.548003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.548003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.548003 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -154.035 Base-Backbone interact. energy: -2.915 local terms energy: -194.621448 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -438.288203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.288203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.288203 (E_RNA) where: Base-Base interactions energy: -281.652 where: short stacking energy: -136.156 Base-Backbone interact. energy: -1.438 local terms energy: -155.198535 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -327.218302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.218302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.218302 (E_RNA) where: Base-Base interactions energy: -176.275 where: short stacking energy: -104.133 Base-Backbone interact. energy: 0.566 local terms energy: -151.509149 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -19.021 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -218.764530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.764530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.764530 (E_RNA) where: Base-Base interactions energy: -84.048 where: short stacking energy: -64.696 Base-Backbone interact. energy: -1.431 local terms energy: -133.285744 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -199.080792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.080792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.080792 (E_RNA) where: Base-Base interactions energy: -70.678 where: short stacking energy: -68.131 Base-Backbone interact. energy: 5.560 local terms energy: -133.962710 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -2.878 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -753.859301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.859301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.859301 (E_RNA) where: Base-Base interactions energy: -515.570 where: short stacking energy: -229.276 Base-Backbone interact. energy: -0.726 local terms energy: -237.562872 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -727.345671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.345671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.345671 (E_RNA) where: Base-Base interactions energy: -492.616 where: short stacking energy: -216.870 Base-Backbone interact. energy: -1.462 local terms energy: -233.267877 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -699.081095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.081095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.081095 (E_RNA) where: Base-Base interactions energy: -471.405 where: short stacking energy: -189.634 Base-Backbone interact. energy: -2.725 local terms energy: -224.950880 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -56.343 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -639.020271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.020271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.020271 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -202.648 Base-Backbone interact. energy: -0.110 local terms energy: -213.879317 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -602.769994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769994 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -187.587 Base-Backbone interact. energy: -0.479 local terms energy: -210.068634 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -504.492940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.492940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.492940 (E_RNA) where: Base-Base interactions energy: -307.505 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.356 local terms energy: -196.631676 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -40.496 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -413.226570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.226570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.226570 (E_RNA) where: Base-Base interactions energy: -238.035 where: short stacking energy: -115.028 Base-Backbone interact. energy: -1.623 local terms energy: -173.568192 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -26.684 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: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -359.187997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.187997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.187997 (E_RNA) where: Base-Base interactions energy: -194.379 where: short stacking energy: -108.780 Base-Backbone interact. energy: -1.093 local terms energy: -163.716290 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -216.066284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.066284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.066284 (E_RNA) where: Base-Base interactions energy: -72.549 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.447 local terms energy: -143.070145 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -204.004248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004248 (E_RNA) where: Base-Base interactions energy: -64.317 where: short stacking energy: -55.740 Base-Backbone interact. energy: -0.085 local terms energy: -139.602522 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: 6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -744.794336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.794336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.794336 (E_RNA) where: Base-Base interactions energy: -513.521 where: short stacking energy: -228.294 Base-Backbone interact. energy: -2.410 local terms energy: -228.864063 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -716.210534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.210534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.210534 (E_RNA) where: Base-Base interactions energy: -503.142 where: short stacking energy: -209.198 Base-Backbone interact. energy: 0.531 local terms energy: -213.600197 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -691.083415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.083415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.083415 (E_RNA) where: Base-Base interactions energy: -482.523 where: short stacking energy: -210.661 Base-Backbone interact. energy: -2.345 local terms energy: -206.215591 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -31.413 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -624.658938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.658938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.658938 (E_RNA) where: Base-Base interactions energy: -407.138 where: short stacking energy: -179.310 Base-Backbone interact. energy: -0.138 local terms energy: -217.382719 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -57.710 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: 126 Temperature: 1.100000 Total energy: -571.411921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.411921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411921 (E_RNA) where: Base-Base interactions energy: -370.853 where: short stacking energy: -190.742 Base-Backbone interact. energy: 0.249 local terms energy: -200.808433 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -55.115 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -528.131922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.131922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.131922 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -174.014 Base-Backbone interact. energy: 0.633 local terms energy: -186.258899 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -442.972008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.972008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.972008 (E_RNA) where: Base-Base interactions energy: -276.503 where: short stacking energy: -123.845 Base-Backbone interact. energy: 0.987 local terms energy: -167.455909 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -320.052268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.052268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.052268 (E_RNA) where: Base-Base interactions energy: -171.737 where: short stacking energy: -102.979 Base-Backbone interact. energy: -0.152 local terms energy: -148.163195 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.596 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -197.541757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.541757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.541757 (E_RNA) where: Base-Base interactions energy: -76.095 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.414 local terms energy: -121.032595 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: 6.129 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -199.475349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.475349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.475349 (E_RNA) where: Base-Base interactions energy: -67.782 where: short stacking energy: -52.391 Base-Backbone interact. energy: 2.136 local terms energy: -133.829375 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: 1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -745.190604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.190604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.190604 (E_RNA) where: Base-Base interactions energy: -509.571 where: short stacking energy: -231.593 Base-Backbone interact. energy: -0.678 local terms energy: -234.940965 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -744.608891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.608891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.608891 (E_RNA) where: Base-Base interactions energy: -501.977 where: short stacking energy: -219.433 Base-Backbone interact. energy: -0.858 local terms energy: -241.773580 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -38.319 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -692.761346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.761346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.761346 (E_RNA) where: Base-Base interactions energy: -462.595 where: short stacking energy: -183.752 Base-Backbone interact. energy: -2.183 local terms energy: -227.983589 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -641.126900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.126900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.126900 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -189.960 Base-Backbone interact. energy: -0.926 local terms energy: -227.246136 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -596.959751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959751 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -181.907 Base-Backbone interact. energy: -2.210 local terms energy: -206.083318 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -50.959 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -467.163823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.163823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.163823 (E_RNA) where: Base-Base interactions energy: -286.784 where: short stacking energy: -144.497 Base-Backbone interact. energy: 2.728 local terms energy: -183.108420 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -43.133 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -452.935681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.935681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.935681 (E_RNA) where: Base-Base interactions energy: -280.762 where: short stacking energy: -144.927 Base-Backbone interact. energy: 3.248 local terms energy: -175.422362 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -327.125514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.125514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.125514 (E_RNA) where: Base-Base interactions energy: -181.613 where: short stacking energy: -110.209 Base-Backbone interact. energy: 1.044 local terms energy: -146.556309 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -216.858199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.858199 (E_RNA) where: Base-Base interactions energy: -84.641 where: short stacking energy: -79.860 Base-Backbone interact. energy: -0.220 local terms energy: -131.996948 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -198.826487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.826487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.826487 (E_RNA) where: Base-Base interactions energy: -73.665 where: short stacking energy: -52.103 Base-Backbone interact. energy: 0.257 local terms energy: -125.418780 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -758.246761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.246761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.246761 (E_RNA) where: Base-Base interactions energy: -516.573 where: short stacking energy: -222.019 Base-Backbone interact. energy: -1.040 local terms energy: -240.633422 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -740.732746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.732746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.732746 (E_RNA) where: Base-Base interactions energy: -507.950 where: short stacking energy: -226.491 Base-Backbone interact. energy: -1.247 local terms energy: -231.535862 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -672.360407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.360407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.360407 (E_RNA) where: Base-Base interactions energy: -440.476 where: short stacking energy: -214.683 Base-Backbone interact. energy: -0.228 local terms energy: -231.656422 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -669.584793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.584793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.584793 (E_RNA) where: Base-Base interactions energy: -459.048 where: short stacking energy: -206.348 Base-Backbone interact. energy: 1.412 local terms energy: -211.949071 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -58.903 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -608.088013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.088013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088013 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -187.234 Base-Backbone interact. energy: -1.893 local terms energy: -211.674739 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -53.289 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: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -458.631776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.631776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.631776 (E_RNA) where: Base-Base interactions energy: -276.002 where: short stacking energy: -135.254 Base-Backbone interact. energy: 0.250 local terms energy: -182.880235 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -451.374138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.374138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.374138 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.429 local terms energy: -190.384278 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -340.378567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.378567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.378567 (E_RNA) where: Base-Base interactions energy: -193.008 where: short stacking energy: -100.221 Base-Backbone interact. energy: -1.292 local terms energy: -146.079231 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -211.414221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.414221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.414221 (E_RNA) where: Base-Base interactions energy: -78.992 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.446 local terms energy: -131.975787 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -184.592288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.592288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.592288 (E_RNA) where: Base-Base interactions energy: -62.038 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.863 local terms energy: -121.691760 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: 9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -749.427468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.427468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.427468 (E_RNA) where: Base-Base interactions energy: -513.107 where: short stacking energy: -209.039 Base-Backbone interact. energy: -1.355 local terms energy: -234.964867 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -735.843874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.843874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.843874 (E_RNA) where: Base-Base interactions energy: -499.119 where: short stacking energy: -218.965 Base-Backbone interact. energy: -0.667 local terms energy: -236.057255 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -628.858731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.858731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.858731 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -207.857 Base-Backbone interact. energy: -0.139 local terms energy: -220.928232 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -29.619 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: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -661.071781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.071781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.071781 (E_RNA) where: Base-Base interactions energy: -463.978 where: short stacking energy: -190.825 Base-Backbone interact. energy: -1.292 local terms energy: -195.801625 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -53.270 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -625.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.778480 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -198.607 Base-Backbone interact. energy: -0.622 local terms energy: -199.046298 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -462.062059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.062059 (E_RNA) where: Base-Base interactions energy: -287.683 where: short stacking energy: -131.356 Base-Backbone interact. energy: -1.538 local terms energy: -172.841564 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -389.923258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923258 (E_RNA) where: Base-Base interactions energy: -236.995 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.387 local terms energy: -152.541897 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -23.183 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -339.142107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.142107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.142107 (E_RNA) where: Base-Base interactions energy: -165.203 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.438 local terms energy: -173.501867 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -229.834752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.834752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.834752 (E_RNA) where: Base-Base interactions energy: -88.250 where: short stacking energy: -64.208 Base-Backbone interact. energy: -0.369 local terms energy: -141.215442 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -191.037577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.037577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.037577 (E_RNA) where: Base-Base interactions energy: -92.165 where: short stacking energy: -56.056 Base-Backbone interact. energy: 6.735 local terms energy: -105.607566 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: 6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -759.125869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.125869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.125869 (E_RNA) where: Base-Base interactions energy: -512.494 where: short stacking energy: -229.709 Base-Backbone interact. energy: -2.740 local terms energy: -243.892212 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -745.700948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.700948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.700948 (E_RNA) where: Base-Base interactions energy: -514.755 where: short stacking energy: -219.406 Base-Backbone interact. energy: -0.767 local terms energy: -230.178907 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -64.576 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: 130 Temperature: 1.000000 Total energy: -675.350861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.350861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.350861 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -240.387 Base-Backbone interact. energy: -0.124 local terms energy: -235.184120 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -69.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -633.517716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.517716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.517716 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -185.574 Base-Backbone interact. energy: 1.347 local terms energy: -210.182779 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -46.025 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: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -634.879045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.879045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.879045 (E_RNA) where: Base-Base interactions energy: -411.025 where: short stacking energy: -190.966 Base-Backbone interact. energy: -2.057 local terms energy: -221.796803 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -508.089586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.089586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.089586 (E_RNA) where: Base-Base interactions energy: -313.124 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.149 local terms energy: -194.816215 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -33.464 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -399.950039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.950039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.950039 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -117.886 Base-Backbone interact. energy: 1.563 local terms energy: -174.479234 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -325.125842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.125842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.125842 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -86.931 Base-Backbone interact. energy: 0.314 local terms energy: -168.243784 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -19.261 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -209.713718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.713718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.713718 (E_RNA) where: Base-Base interactions energy: -79.111 where: short stacking energy: -58.448 Base-Backbone interact. energy: -0.560 local terms energy: -130.042787 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: 7.285 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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -203.933767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.933767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.933767 (E_RNA) where: Base-Base interactions energy: -81.892 where: short stacking energy: -55.556 Base-Backbone interact. energy: -0.844 local terms energy: -121.197929 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: 4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -747.254850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.254850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.254850 (E_RNA) where: Base-Base interactions energy: -499.463 where: short stacking energy: -227.335 Base-Backbone interact. energy: -0.636 local terms energy: -247.156100 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -33.864 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: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -739.919624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.919624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.919624 (E_RNA) where: Base-Base interactions energy: -516.621 where: short stacking energy: -220.814 Base-Backbone interact. energy: -1.723 local terms energy: -221.575789 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -63.137 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -677.166064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.166064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.166064 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -212.147 Base-Backbone interact. energy: -0.088 local terms energy: -232.451059 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -635.483590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.483590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.483590 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -207.031 Base-Backbone interact. energy: -0.898 local terms energy: -218.037576 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -60.496 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -627.629219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.629219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.629219 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -171.474 Base-Backbone interact. energy: -1.083 local terms energy: -211.868688 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -510.341863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.341863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.341863 (E_RNA) where: Base-Base interactions energy: -329.638 where: short stacking energy: -153.593 Base-Backbone interact. energy: 0.537 local terms energy: -181.240289 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -33.227 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -409.043139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.043139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.043139 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -131.403 Base-Backbone interact. energy: 5.694 local terms energy: -172.893096 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -343.289466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.289466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.289466 (E_RNA) where: Base-Base interactions energy: -202.762 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.040 local terms energy: -140.487553 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -199.435997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.435997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.435997 (E_RNA) where: Base-Base interactions energy: -72.678 where: short stacking energy: -54.611 Base-Backbone interact. energy: -0.168 local terms energy: -126.589582 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: 12.660 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -182.107537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.107537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.107537 (E_RNA) where: Base-Base interactions energy: -65.477 where: short stacking energy: -62.626 Base-Backbone interact. energy: 2.792 local terms energy: -119.422915 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -18.143 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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -742.719058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.719058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.719058 (E_RNA) where: Base-Base interactions energy: -510.706 where: short stacking energy: -231.469 Base-Backbone interact. energy: -2.151 local terms energy: -229.861577 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -743.960364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.960364 (E_RNA) where: Base-Base interactions energy: -512.287 where: short stacking energy: -232.460 Base-Backbone interact. energy: 0.519 local terms energy: -232.193111 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -64.689 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -662.717417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.717417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.717417 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -210.059 Base-Backbone interact. energy: -0.251 local terms energy: -229.165268 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -64.806 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -607.318882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.318882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318882 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -185.767 Base-Backbone interact. energy: 0.730 local terms energy: -207.554073 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -50.633 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -619.219308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.219308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.219308 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -164.321 Base-Backbone interact. energy: -2.244 local terms energy: -205.755037 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -484.915626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.915626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.915626 (E_RNA) where: Base-Base interactions energy: -312.405 where: short stacking energy: -157.881 Base-Backbone interact. energy: 0.208 local terms energy: -172.718008 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -395.082596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.082596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.082596 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -122.613 Base-Backbone interact. energy: -0.739 local terms energy: -159.064751 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -345.726096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.726096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.726096 (E_RNA) where: Base-Base interactions energy: -175.441 where: short stacking energy: -107.395 Base-Backbone interact. energy: -0.623 local terms energy: -169.661357 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -23.453 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: 132 Temperature: 1.300000 Total energy: -217.333164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.333164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.333164 (E_RNA) where: Base-Base interactions energy: -92.404 where: short stacking energy: -56.993 Base-Backbone interact. energy: 0.828 local terms energy: -125.756526 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: 9.102 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -194.758319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.758319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.758319 (E_RNA) where: Base-Base interactions energy: -56.099 where: short stacking energy: -55.412 Base-Backbone interact. energy: 0.335 local terms energy: -138.994105 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: 3.029 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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -735.058388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.058388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.058388 (E_RNA) where: Base-Base interactions energy: -487.553 where: short stacking energy: -222.517 Base-Backbone interact. energy: -2.143 local terms energy: -245.362532 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -66.967 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -754.882975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.882975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.882975 (E_RNA) where: Base-Base interactions energy: -525.119 where: short stacking energy: -226.720 Base-Backbone interact. energy: -1.416 local terms energy: -228.348334 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -67.789 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -669.804786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.804786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.804786 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -203.265 Base-Backbone interact. energy: -0.093 local terms energy: -238.484649 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -68.885 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: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -620.240988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.240988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.240988 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -189.736 Base-Backbone interact. energy: -2.350 local terms energy: -203.324062 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -592.835373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835373 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -178.356 Base-Backbone interact. energy: -0.093 local terms energy: -212.293390 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -55.398 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -502.016167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.016167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.016167 (E_RNA) where: Base-Base interactions energy: -316.661 where: short stacking energy: -148.822 Base-Backbone interact. energy: -1.526 local terms energy: -183.828712 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -343.277821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.277821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.277821 (E_RNA) where: Base-Base interactions energy: -191.750 where: short stacking energy: -96.484 Base-Backbone interact. energy: -0.944 local terms energy: -150.584657 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -20.331 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -328.205245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.205245 (E_RNA) where: Base-Base interactions energy: -167.161 where: short stacking energy: -87.588 Base-Backbone interact. energy: -1.365 local terms energy: -159.678811 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -10.119 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -207.263088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.263088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.263088 (E_RNA) where: Base-Base interactions energy: -67.711 where: short stacking energy: -60.361 Base-Backbone interact. energy: -0.621 local terms energy: -138.930377 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -5.193 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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -198.536638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.536638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.536638 (E_RNA) where: Base-Base interactions energy: -68.892 where: short stacking energy: -61.055 Base-Backbone interact. energy: -0.751 local terms energy: -128.893305 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -766.819612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.819612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.819612 (E_RNA) where: Base-Base interactions energy: -520.800 where: short stacking energy: -236.391 Base-Backbone interact. energy: -1.244 local terms energy: -244.775708 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -69.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -718.986225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.986225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.986225 (E_RNA) where: Base-Base interactions energy: -492.438 where: short stacking energy: -217.356 Base-Backbone interact. energy: -0.892 local terms energy: -225.655780 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -694.128595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.128595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.128595 (E_RNA) where: Base-Base interactions energy: -464.194 where: short stacking energy: -209.486 Base-Backbone interact. energy: -0.203 local terms energy: -229.731540 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -612.668763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.668763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668763 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -162.391 Base-Backbone interact. energy: -3.121 local terms energy: -207.676322 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -584.585291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585291 (E_RNA) where: Base-Base interactions energy: -371.372 where: short stacking energy: -190.916 Base-Backbone interact. energy: -1.009 local terms energy: -212.203885 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -451.547164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.547164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.547164 (E_RNA) where: Base-Base interactions energy: -293.291 where: short stacking energy: -133.442 Base-Backbone interact. energy: -1.140 local terms energy: -157.116427 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -344.775546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.775546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775546 (E_RNA) where: Base-Base interactions energy: -191.139 where: short stacking energy: -100.352 Base-Backbone interact. energy: -1.122 local terms energy: -152.515400 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -15.897 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: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -322.489295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.489295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.489295 (E_RNA) where: Base-Base interactions energy: -187.460 where: short stacking energy: -103.853 Base-Backbone interact. energy: -0.105 local terms energy: -134.923625 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -201.654708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.654708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.654708 (E_RNA) where: Base-Base interactions energy: -62.366 where: short stacking energy: -50.869 Base-Backbone interact. energy: -0.471 local terms energy: -138.817695 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -191.825541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.825541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.825541 (E_RNA) where: Base-Base interactions energy: -64.929 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.123 local terms energy: -126.772940 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: 3.295 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -754.025486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.025486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.025486 (E_RNA) where: Base-Base interactions energy: -521.509 where: short stacking energy: -240.586 Base-Backbone interact. energy: 0.278 local terms energy: -232.794396 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -67.102 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -730.107338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.107338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.107338 (E_RNA) where: Base-Base interactions energy: -492.438 where: short stacking energy: -217.751 Base-Backbone interact. energy: -1.703 local terms energy: -235.966224 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -715.472937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.472937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.472937 (E_RNA) where: Base-Base interactions energy: -482.336 where: short stacking energy: -217.940 Base-Backbone interact. energy: -0.748 local terms energy: -232.388900 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -65.073 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -630.726447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.726447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.726447 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -192.887 Base-Backbone interact. energy: -1.556 local terms energy: -217.255726 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -615.571740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.571740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.571740 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -172.706 Base-Backbone interact. energy: -1.144 local terms energy: -215.337961 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -52.520 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -457.976516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.976516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.976516 (E_RNA) where: Base-Base interactions energy: -277.712 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.423 local terms energy: -179.842027 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -23.643 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -342.192941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.192941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.192941 (E_RNA) where: Base-Base interactions energy: -168.600 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.342 local terms energy: -173.250761 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -353.601851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.601851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.601851 (E_RNA) where: Base-Base interactions energy: -194.250 where: short stacking energy: -107.141 Base-Backbone interact. energy: 3.665 local terms energy: -163.017479 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -234.021165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.021165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.021165 (E_RNA) where: Base-Base interactions energy: -111.869 where: short stacking energy: -68.923 Base-Backbone interact. energy: 0.669 local terms energy: -122.820611 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -199.624919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.624919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.624919 (E_RNA) where: Base-Base interactions energy: -71.752 where: short stacking energy: -64.821 Base-Backbone interact. energy: -0.241 local terms energy: -127.632170 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: 4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -753.729921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.729921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.729921 (E_RNA) where: Base-Base interactions energy: -517.228 where: short stacking energy: -229.128 Base-Backbone interact. energy: -2.330 local terms energy: -234.172158 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -61.450 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -721.078227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.078227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.078227 (E_RNA) where: Base-Base interactions energy: -490.334 where: short stacking energy: -215.615 Base-Backbone interact. energy: 3.592 local terms energy: -234.335636 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -710.116696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.116696 (E_RNA) where: Base-Base interactions energy: -473.712 where: short stacking energy: -215.638 Base-Backbone interact. energy: -1.083 local terms energy: -235.321555 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -72.655 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -605.366593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366593 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -186.087 Base-Backbone interact. energy: -1.025 local terms energy: -205.834546 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -45.531 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -600.481831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481831 (E_RNA) where: Base-Base interactions energy: -391.352 where: short stacking energy: -181.956 Base-Backbone interact. energy: 0.647 local terms energy: -209.777307 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -484.960143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.960143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.960143 (E_RNA) where: Base-Base interactions energy: -292.365 where: short stacking energy: -159.808 Base-Backbone interact. energy: -1.262 local terms energy: -191.333188 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -40.200 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -357.236361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.236361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.236361 (E_RNA) where: Base-Base interactions energy: -187.560 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.348 local terms energy: -169.327407 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -346.822013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.822013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.822013 (E_RNA) where: Base-Base interactions energy: -185.899 where: short stacking energy: -94.047 Base-Backbone interact. energy: -1.951 local terms energy: -158.972207 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -24.581 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -213.705351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.705351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.705351 (E_RNA) where: Base-Base interactions energy: -76.836 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.446 local terms energy: -136.423924 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -223.979890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.979890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.979890 (E_RNA) where: Base-Base interactions energy: -89.528 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.015 local terms energy: -134.436819 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: 11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -752.256720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.256720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.256720 (E_RNA) where: Base-Base interactions energy: -512.724 where: short stacking energy: -228.443 Base-Backbone interact. energy: -3.186 local terms energy: -236.346483 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -59.259 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -700.598712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.598712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.598712 (E_RNA) where: Base-Base interactions energy: -488.229 where: short stacking energy: -217.412 Base-Backbone interact. energy: -1.181 local terms energy: -211.188959 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -698.722253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.722253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.722253 (E_RNA) where: Base-Base interactions energy: -464.973 where: short stacking energy: -213.772 Base-Backbone interact. energy: 0.340 local terms energy: -234.089847 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -69.330 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -580.301312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.301312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301312 (E_RNA) where: Base-Base interactions energy: -367.714 where: short stacking energy: -194.311 Base-Backbone interact. energy: -0.835 local terms energy: -211.751570 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -637.110739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.110739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.110739 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -189.081 Base-Backbone interact. energy: -2.097 local terms energy: -213.954010 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -26.697 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -489.320919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.320919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.320919 (E_RNA) where: Base-Base interactions energy: -327.942 where: short stacking energy: -158.733 Base-Backbone interact. energy: -1.832 local terms energy: -159.546521 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -344.251590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.251590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.251590 (E_RNA) where: Base-Base interactions energy: -201.070 where: short stacking energy: -119.089 Base-Backbone interact. energy: 1.381 local terms energy: -144.563155 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -359.110623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.110623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.110623 (E_RNA) where: Base-Base interactions energy: -196.030 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.663 local terms energy: -162.417291 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -210.079505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.079505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.079505 (E_RNA) where: Base-Base interactions energy: -80.924 where: short stacking energy: -68.602 Base-Backbone interact. energy: 1.767 local terms energy: -130.922563 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -189.870037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.870037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.870037 (E_RNA) where: Base-Base interactions energy: -56.624 where: short stacking energy: -55.500 Base-Backbone interact. energy: -0.361 local terms energy: -132.885866 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -749.216171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.216171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.216171 (E_RNA) where: Base-Base interactions energy: -513.530 where: short stacking energy: -228.784 Base-Backbone interact. energy: -0.248 local terms energy: -235.438458 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -62.898 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -710.518216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.518216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.518216 (E_RNA) where: Base-Base interactions energy: -494.576 where: short stacking energy: -217.138 Base-Backbone interact. energy: 1.044 local terms energy: -216.986558 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -58.832 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -709.158318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.158318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.158318 (E_RNA) where: Base-Base interactions energy: -475.178 where: short stacking energy: -216.679 Base-Backbone interact. energy: -0.879 local terms energy: -233.101286 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -71.508 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -603.846439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846439 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -168.891 Base-Backbone interact. energy: 0.322 local terms energy: -220.151239 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -664.617847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.617847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.617847 (E_RNA) where: Base-Base interactions energy: -454.298 where: short stacking energy: -198.462 Base-Backbone interact. energy: 1.190 local terms energy: -211.509474 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -54.562 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -478.921913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.921913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.921913 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -138.656 Base-Backbone interact. energy: 0.715 local terms energy: -179.319988 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -382.065750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.065750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.065750 (E_RNA) where: Base-Base interactions energy: -214.395 where: short stacking energy: -93.425 Base-Backbone interact. energy: 1.257 local terms energy: -168.927686 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -290.725747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.725747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.725747 (E_RNA) where: Base-Base interactions energy: -130.677 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.206 local terms energy: -159.842536 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -211.332988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.332988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.332988 (E_RNA) where: Base-Base interactions energy: -88.522 where: short stacking energy: -85.226 Base-Backbone interact. energy: 0.210 local terms energy: -123.020690 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -202.908427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.908427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.908427 (E_RNA) where: Base-Base interactions energy: -78.182 where: short stacking energy: -70.412 Base-Backbone interact. energy: -1.027 local terms energy: -123.699098 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -3.934 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -743.750207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.750207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.750207 (E_RNA) where: Base-Base interactions energy: -506.797 where: short stacking energy: -215.729 Base-Backbone interact. energy: -1.556 local terms energy: -235.398041 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -64.759 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -718.026644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.026644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.026644 (E_RNA) where: Base-Base interactions energy: -476.166 where: short stacking energy: -229.774 Base-Backbone interact. energy: 2.072 local terms energy: -243.932587 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -32.989 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -718.014578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.014578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.014578 (E_RNA) where: Base-Base interactions energy: -490.427 where: short stacking energy: -216.061 Base-Backbone interact. energy: -2.063 local terms energy: -225.524487 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -62.686 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -656.410305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.410305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.410305 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -181.690 Base-Backbone interact. energy: -0.688 local terms energy: -213.479828 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -56.916 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -606.560093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.560093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.560093 (E_RNA) where: Base-Base interactions energy: -394.885 where: short stacking energy: -189.571 Base-Backbone interact. energy: 0.194 local terms energy: -211.868427 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -49.014 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -495.921481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.921481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.921481 (E_RNA) where: Base-Base interactions energy: -317.901 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.972 local terms energy: -177.047789 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -401.840116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.840116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.840116 (E_RNA) where: Base-Base interactions energy: -245.326 where: short stacking energy: -109.010 Base-Backbone interact. energy: -2.165 local terms energy: -154.348673 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -291.793211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.793211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.793211 (E_RNA) where: Base-Base interactions energy: -145.277 where: short stacking energy: -82.363 Base-Backbone interact. energy: -1.759 local terms energy: -144.756971 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -8.810 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -209.110502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.110502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.110502 (E_RNA) where: Base-Base interactions energy: -66.335 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.706 local terms energy: -142.068904 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -196.855181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.855181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.855181 (E_RNA) where: Base-Base interactions energy: -85.117 where: short stacking energy: -48.013 Base-Backbone interact. energy: 1.979 local terms energy: -113.716734 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: 12.147 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -747.692830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.692830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.692830 (E_RNA) where: Base-Base interactions energy: -508.794 where: short stacking energy: -239.325 Base-Backbone interact. energy: 0.107 local terms energy: -239.006520 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -733.801674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.801674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.801674 (E_RNA) where: Base-Base interactions energy: -504.460 where: short stacking energy: -225.157 Base-Backbone interact. energy: -2.985 local terms energy: -226.357095 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -722.071751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.071751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.071751 (E_RNA) where: Base-Base interactions energy: -491.952 where: short stacking energy: -220.311 Base-Backbone interact. energy: -0.222 local terms energy: -229.897461 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -66.176 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: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -620.594016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.594016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.594016 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -182.055 Base-Backbone interact. energy: 0.939 local terms energy: -210.907215 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -54.634 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: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -582.912036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912036 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -191.325 Base-Backbone interact. energy: -0.411 local terms energy: -205.272530 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -497.745926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.745926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.745926 (E_RNA) where: Base-Base interactions energy: -328.430 where: short stacking energy: -146.466 Base-Backbone interact. energy: 2.939 local terms energy: -172.254251 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -395.618869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.618869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.618869 (E_RNA) where: Base-Base interactions energy: -215.988 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.384 local terms energy: -179.247583 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -258.302223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.302223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.302223 (E_RNA) where: Base-Base interactions energy: -114.628 where: short stacking energy: -83.502 Base-Backbone interact. energy: 1.291 local terms energy: -144.964833 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -187.890039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.890039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.890039 (E_RNA) where: Base-Base interactions energy: -67.141 where: short stacking energy: -48.645 Base-Backbone interact. energy: -0.217 local terms energy: -120.531626 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: 6.327 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -216.975004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.975004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.975004 (E_RNA) where: Base-Base interactions energy: -66.212 where: short stacking energy: -64.181 Base-Backbone interact. energy: -2.045 local terms energy: -148.717146 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -759.122546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.122546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.122546 (E_RNA) where: Base-Base interactions energy: -517.979 where: short stacking energy: -228.385 Base-Backbone interact. energy: -0.601 local terms energy: -240.542303 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -32.346 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -722.808879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.808879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.808879 (E_RNA) where: Base-Base interactions energy: -494.496 where: short stacking energy: -225.687 Base-Backbone interact. energy: -2.729 local terms energy: -225.583916 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -37.060 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -705.970029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.970029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.970029 (E_RNA) where: Base-Base interactions energy: -485.000 where: short stacking energy: -203.737 Base-Backbone interact. energy: -2.635 local terms energy: -218.335952 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -628.974150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.974150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.974150 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -189.616 Base-Backbone interact. energy: -1.928 local terms energy: -201.345632 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -47.448 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: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -569.204029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204029 (E_RNA) where: Base-Base interactions energy: -386.346 where: short stacking energy: -172.787 Base-Backbone interact. energy: -1.297 local terms energy: -181.561033 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -508.897221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.897221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.897221 (E_RNA) where: Base-Base interactions energy: -339.478 where: short stacking energy: -149.785 Base-Backbone interact. energy: -2.075 local terms energy: -167.343995 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -382.466335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.466335 (E_RNA) where: Base-Base interactions energy: -224.852 where: short stacking energy: -124.110 Base-Backbone interact. energy: -0.669 local terms energy: -156.945663 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -27.006 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -233.995485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.995485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.995485 (E_RNA) where: Base-Base interactions energy: -109.841 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.228 local terms energy: -123.926719 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -238.835483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.835483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.835483 (E_RNA) where: Base-Base interactions energy: -119.291 where: short stacking energy: -69.710 Base-Backbone interact. energy: 1.560 local terms energy: -121.104180 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -208.000540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.000540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.000540 (E_RNA) where: Base-Base interactions energy: -68.639 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.419 local terms energy: -138.943071 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -739.318972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.318972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.318972 (E_RNA) where: Base-Base interactions energy: -502.740 where: short stacking energy: -226.230 Base-Backbone interact. energy: -0.500 local terms energy: -236.078944 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -68.672 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -739.915796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.915796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.915796 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -231.696 Base-Backbone interact. energy: -0.742 local terms energy: -241.021483 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -32.869 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -724.670465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.670465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.670465 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -217.863 Base-Backbone interact. energy: 2.411 local terms energy: -238.587780 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -648.642415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.642415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.642415 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -185.091 Base-Backbone interact. energy: -1.930 local terms energy: -217.651547 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -516.269378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.269378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.269378 (E_RNA) where: Base-Base interactions energy: -320.349 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.939 local terms energy: -194.980584 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -552.455983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.455983 (E_RNA) where: Base-Base interactions energy: -345.533 where: short stacking energy: -165.206 Base-Backbone interact. energy: -1.128 local terms energy: -205.794787 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -54.640 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -381.976090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.976090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.976090 (E_RNA) where: Base-Base interactions energy: -212.699 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.473 local terms energy: -168.803280 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -25.695 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: 142 Temperature: 1.250000 Total energy: -230.149792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.149792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.149792 (E_RNA) where: Base-Base interactions energy: -89.875 where: short stacking energy: -71.430 Base-Backbone interact. energy: 1.349 local terms energy: -141.623161 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -222.030096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.030096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.030096 (E_RNA) where: Base-Base interactions energy: -81.137 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.512 local terms energy: -140.381135 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -17.220 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -189.759478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.759478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.759478 (E_RNA) where: Base-Base interactions energy: -62.252 where: short stacking energy: -59.311 Base-Backbone interact. energy: 1.577 local terms energy: -129.084104 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -730.333868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.333868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.333868 (E_RNA) where: Base-Base interactions energy: -491.105 where: short stacking energy: -223.592 Base-Backbone interact. energy: 3.232 local terms energy: -242.460241 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -65.467 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -748.558178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.558178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.558178 (E_RNA) where: Base-Base interactions energy: -506.851 where: short stacking energy: -217.236 Base-Backbone interact. energy: -0.799 local terms energy: -240.907565 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -722.016442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.016442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.016442 (E_RNA) where: Base-Base interactions energy: -483.909 where: short stacking energy: -227.265 Base-Backbone interact. energy: -0.185 local terms energy: -237.922185 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -631.049456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.049456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.049456 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -181.042 Base-Backbone interact. energy: -1.177 local terms energy: -212.591376 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -530.347631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.347631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347631 (E_RNA) where: Base-Base interactions energy: -353.570 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.359 local terms energy: -176.418283 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -37.050 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -554.366932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366932 (E_RNA) where: Base-Base interactions energy: -364.660 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.639 local terms energy: -189.067818 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -365.566764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.566764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.566764 (E_RNA) where: Base-Base interactions energy: -187.454 where: short stacking energy: -113.957 Base-Backbone interact. energy: 1.029 local terms energy: -179.141925 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -288.987140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.987140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.987140 (E_RNA) where: Base-Base interactions energy: -132.815 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.515 local terms energy: -155.657037 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -211.416806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.416806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.416806 (E_RNA) where: Base-Base interactions energy: -86.633 where: short stacking energy: -79.630 Base-Backbone interact. energy: -1.115 local terms energy: -123.668600 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -210.327068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.327068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.327068 (E_RNA) where: Base-Base interactions energy: -93.770 where: short stacking energy: -55.492 Base-Backbone interact. energy: 1.066 local terms energy: -117.622874 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: 5.398 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -755.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.766650 (E_RNA) where: Base-Base interactions energy: -507.810 where: short stacking energy: -226.690 Base-Backbone interact. energy: -2.759 local terms energy: -245.197300 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -717.801253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.801253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.801253 (E_RNA) where: Base-Base interactions energy: -493.588 where: short stacking energy: -227.201 Base-Backbone interact. energy: -0.726 local terms energy: -223.487064 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -65.172 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -727.156975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.156975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.156975 (E_RNA) where: Base-Base interactions energy: -486.496 where: short stacking energy: -225.684 Base-Backbone interact. energy: 0.794 local terms energy: -241.454949 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -630.745839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.745839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.745839 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.490 local terms energy: -192.186719 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -582.187487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.187487 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -169.613 Base-Backbone interact. energy: 2.416 local terms energy: -202.551854 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -496.750626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.750626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.750626 (E_RNA) where: Base-Base interactions energy: -326.478 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.154 local terms energy: -170.118363 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -376.005599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.005599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.005599 (E_RNA) where: Base-Base interactions energy: -205.266 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.942 local terms energy: -169.797816 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -223.687406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.687406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.687406 (E_RNA) where: Base-Base interactions energy: -100.317 where: short stacking energy: -65.434 Base-Backbone interact. energy: 6.735 local terms energy: -130.105322 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -211.130689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.130689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.130689 (E_RNA) where: Base-Base interactions energy: -81.855 where: short stacking energy: -55.635 Base-Backbone interact. energy: -1.187 local terms energy: -128.088283 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: 6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -185.679792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.679792 (E_RNA) where: Base-Base interactions energy: -67.586 where: short stacking energy: -57.823 Base-Backbone interact. energy: -1.076 local terms energy: -117.017565 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -766.573807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.573807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.573807 (E_RNA) where: Base-Base interactions energy: -518.624 where: short stacking energy: -215.865 Base-Backbone interact. energy: -1.905 local terms energy: -246.044472 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -729.228969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.228969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.228969 (E_RNA) where: Base-Base interactions energy: -487.929 where: short stacking energy: -218.735 Base-Backbone interact. energy: -0.809 local terms energy: -240.491012 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -67.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -725.183773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.183773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.183773 (E_RNA) where: Base-Base interactions energy: -493.561 where: short stacking energy: -215.840 Base-Backbone interact. energy: -0.160 local terms energy: -231.462272 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -31.064 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: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -607.005123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.005123 (E_RNA) where: Base-Base interactions energy: -404.342 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.721 local terms energy: -201.942042 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -51.673 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -534.775602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.775602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.775602 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.800 local terms energy: -184.494927 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -527.396235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.396235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.396235 (E_RNA) where: Base-Base interactions energy: -347.796 where: short stacking energy: -145.208 Base-Backbone interact. energy: 0.033 local terms energy: -179.633494 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -441.609802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.609802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.609802 (E_RNA) where: Base-Base interactions energy: -280.212 where: short stacking energy: -126.857 Base-Backbone interact. energy: -2.145 local terms energy: -159.253550 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -217.623429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.623429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.623429 (E_RNA) where: Base-Base interactions energy: -82.712 where: short stacking energy: -79.466 Base-Backbone interact. energy: -0.758 local terms energy: -134.153126 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -0.095 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -201.649566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.649566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.649566 (E_RNA) where: Base-Base interactions energy: -78.499 where: short stacking energy: -62.003 Base-Backbone interact. energy: 0.052 local terms energy: -123.202145 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: 5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -183.143221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.143221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.143221 (E_RNA) where: Base-Base interactions energy: -70.129 where: short stacking energy: -66.383 Base-Backbone interact. energy: 0.958 local terms energy: -113.971705 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -765.262727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.262727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.262727 (E_RNA) where: Base-Base interactions energy: -524.834 where: short stacking energy: -213.662 Base-Backbone interact. energy: -2.209 local terms energy: -238.220579 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -755.008569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.008569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.008569 (E_RNA) where: Base-Base interactions energy: -499.168 where: short stacking energy: -225.944 Base-Backbone interact. energy: -0.319 local terms energy: -255.521248 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -727.824845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.824845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.824845 (E_RNA) where: Base-Base interactions energy: -488.571 where: short stacking energy: -224.157 Base-Backbone interact. energy: -1.336 local terms energy: -237.917183 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -64.528 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -635.747768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.747768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.747768 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -193.868 Base-Backbone interact. energy: -0.077 local terms energy: -207.131522 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -58.467 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -571.810335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.810335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.810335 (E_RNA) where: Base-Base interactions energy: -367.442 where: short stacking energy: -185.717 Base-Backbone interact. energy: -0.297 local terms energy: -204.072115 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -48.873 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -522.308543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.308543 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.940 local terms energy: -167.467017 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -405.700962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.700962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.700962 (E_RNA) where: Base-Base interactions energy: -256.345 where: short stacking energy: -104.754 Base-Backbone interact. energy: 5.796 local terms energy: -155.151814 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -9.118 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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -255.612138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.612138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.612138 (E_RNA) where: Base-Base interactions energy: -106.401 where: short stacking energy: -73.106 Base-Backbone interact. energy: -0.750 local terms energy: -148.460241 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -206.383142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.383142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.383142 (E_RNA) where: Base-Base interactions energy: -67.751 where: short stacking energy: -70.951 Base-Backbone interact. energy: 0.196 local terms energy: -138.828414 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -6.738 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -195.974998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.974998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.974998 (E_RNA) where: Base-Base interactions energy: -66.877 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.806 local terms energy: -128.291576 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -772.241460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.241460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.241460 (E_RNA) where: Base-Base interactions energy: -535.384 where: short stacking energy: -232.405 Base-Backbone interact. energy: -2.505 local terms energy: -234.353038 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -65.973 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: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -738.539537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.539537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.539537 (E_RNA) where: Base-Base interactions energy: -490.151 where: short stacking energy: -215.977 Base-Backbone interact. energy: -0.420 local terms energy: -247.967625 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -72.302 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: 147 Temperature: 1.000000 Total energy: -713.329826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.329826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.329826 (E_RNA) where: Base-Base interactions energy: -481.064 where: short stacking energy: -210.219 Base-Backbone interact. energy: 0.234 local terms energy: -232.499376 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -639.650067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.650067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.650067 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -188.392 Base-Backbone interact. energy: 5.348 local terms energy: -218.695548 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -57.487 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -570.559010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559010 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -175.623 Base-Backbone interact. energy: 2.798 local terms energy: -204.035081 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -512.992644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.992644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.992644 (E_RNA) where: Base-Base interactions energy: -318.993 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.868 local terms energy: -193.131591 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -384.646935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.646935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.646935 (E_RNA) where: Base-Base interactions energy: -222.310 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.251 local terms energy: -162.086208 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -277.775085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.775085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.775085 (E_RNA) where: Base-Base interactions energy: -143.581 where: short stacking energy: -99.948 Base-Backbone interact. energy: 1.420 local terms energy: -135.614462 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -206.215783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.215783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.215783 (E_RNA) where: Base-Base interactions energy: -80.473 where: short stacking energy: -68.895 Base-Backbone interact. energy: 0.066 local terms energy: -125.808512 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: 1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -191.089403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.089403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.089403 (E_RNA) where: Base-Base interactions energy: -69.108 where: short stacking energy: -66.941 Base-Backbone interact. energy: -0.416 local terms energy: -121.565703 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: 2.957 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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -758.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.677624 (E_RNA) where: Base-Base interactions energy: -514.855 where: short stacking energy: -227.325 Base-Backbone interact. energy: -0.903 local terms energy: -242.919441 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -68.277 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -742.316902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.316902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.316902 (E_RNA) where: Base-Base interactions energy: -483.330 where: short stacking energy: -216.579 Base-Backbone interact. energy: -0.282 local terms energy: -258.704826 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -723.273636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.273636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.273636 (E_RNA) where: Base-Base interactions energy: -499.445 where: short stacking energy: -226.715 Base-Backbone interact. energy: -0.179 local terms energy: -223.650018 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -30.174 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -615.772162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.772162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.772162 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -174.001 Base-Backbone interact. energy: -1.652 local terms energy: -205.446258 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -585.723221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723221 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -177.280 Base-Backbone interact. energy: 1.777 local terms energy: -200.573863 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -499.285401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.285401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.285401 (E_RNA) where: Base-Base interactions energy: -307.178 where: short stacking energy: -144.329 Base-Backbone interact. energy: -1.124 local terms energy: -190.983638 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -374.992637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.992637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.992637 (E_RNA) where: Base-Base interactions energy: -212.715 where: short stacking energy: -102.648 Base-Backbone interact. energy: 0.284 local terms energy: -162.561117 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -305.095690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.095690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.095690 (E_RNA) where: Base-Base interactions energy: -143.752 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.125 local terms energy: -161.218935 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -208.289148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.289148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.289148 (E_RNA) where: Base-Base interactions energy: -68.384 where: short stacking energy: -65.903 Base-Backbone interact. energy: 0.303 local terms energy: -140.207320 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -21.805 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -190.053276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.053276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.053276 (E_RNA) where: Base-Base interactions energy: -66.573 where: short stacking energy: -63.952 Base-Backbone interact. energy: -1.024 local terms energy: -122.455876 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: 2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -771.188859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.188859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.188859 (E_RNA) where: Base-Base interactions energy: -525.562 where: short stacking energy: -227.724 Base-Backbone interact. energy: 2.692 local terms energy: -248.318218 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -38.053 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -738.211303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.211303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.211303 (E_RNA) where: Base-Base interactions energy: -487.812 where: short stacking energy: -220.825 Base-Backbone interact. energy: -0.115 local terms energy: -250.283655 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -73.405 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: 149 Temperature: 1.000000 Total energy: -717.256796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.256796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.256796 (E_RNA) where: Base-Base interactions energy: -493.056 where: short stacking energy: -219.507 Base-Backbone interact. energy: 2.372 local terms energy: -226.573052 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -632.721391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.721391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.721391 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -172.140 Base-Backbone interact. energy: 0.766 local terms energy: -208.999591 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -571.355815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.355815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355815 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.388 local terms energy: -197.277466 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -481.170305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.170305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170305 (E_RNA) where: Base-Base interactions energy: -296.298 where: short stacking energy: -133.038 Base-Backbone interact. energy: 1.593 local terms energy: -186.466122 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -372.746657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.746657 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -114.584 Base-Backbone interact. energy: -1.538 local terms energy: -155.055096 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -22.725 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -241.906039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.906039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.906039 (E_RNA) where: Base-Base interactions energy: -98.246 where: short stacking energy: -68.789 Base-Backbone interact. energy: 0.276 local terms energy: -143.935554 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -206.117121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117121 (E_RNA) where: Base-Base interactions energy: -91.253 where: short stacking energy: -73.826 Base-Backbone interact. energy: 9.562 local terms energy: -124.426385 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -205.688025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.688025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.688025 (E_RNA) where: Base-Base interactions energy: -92.794 where: short stacking energy: -75.694 Base-Backbone interact. energy: -0.722 local terms energy: -112.171644 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -767.850681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.850681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.850681 (E_RNA) where: Base-Base interactions energy: -522.843 where: short stacking energy: -228.748 Base-Backbone interact. energy: -1.246 local terms energy: -243.761970 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -731.848366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.848366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.848366 (E_RNA) where: Base-Base interactions energy: -480.200 where: short stacking energy: -220.821 Base-Backbone interact. energy: 0.148 local terms energy: -251.796480 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -75.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -720.148121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.148121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.148121 (E_RNA) where: Base-Base interactions energy: -496.828 where: short stacking energy: -218.471 Base-Backbone interact. energy: 0.572 local terms energy: -223.892390 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -624.175816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.175816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.175816 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -177.158 Base-Backbone interact. energy: -0.602 local terms energy: -194.422171 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -547.893526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.893526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.893526 (E_RNA) where: Base-Base interactions energy: -360.335 where: short stacking energy: -171.006 Base-Backbone interact. energy: 1.650 local terms energy: -189.207907 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -47.493 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: 150 Temperature: 1.150000 Total energy: -475.666859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.666859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.666859 (E_RNA) where: Base-Base interactions energy: -300.177 where: short stacking energy: -121.069 Base-Backbone interact. energy: -1.584 local terms energy: -173.906590 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -20.122 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -368.999430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.999430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.999430 (E_RNA) where: Base-Base interactions energy: -187.670 where: short stacking energy: -109.822 Base-Backbone interact. energy: -1.637 local terms energy: -179.692691 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -34.374 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -213.380831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.380831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.380831 (E_RNA) where: Base-Base interactions energy: -73.732 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.371 local terms energy: -139.277133 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.783 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -227.640851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.640851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.640851 (E_RNA) where: Base-Base interactions energy: -85.366 where: short stacking energy: -65.947 Base-Backbone interact. energy: -0.563 local terms energy: -141.712609 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: 3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -187.773137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.773137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.773137 (E_RNA) where: Base-Base interactions energy: -69.268 where: short stacking energy: -60.499 Base-Backbone interact. energy: -1.361 local terms energy: -117.143594 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -753.011777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.011777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.011777 (E_RNA) where: Base-Base interactions energy: -507.309 where: short stacking energy: -216.349 Base-Backbone interact. energy: -0.606 local terms energy: -245.097099 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -719.784599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.784599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.784599 (E_RNA) where: Base-Base interactions energy: -477.187 where: short stacking energy: -207.859 Base-Backbone interact. energy: -0.263 local terms energy: -242.334863 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -710.060861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.060861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.060861 (E_RNA) where: Base-Base interactions energy: -477.378 where: short stacking energy: -214.249 Base-Backbone interact. energy: -0.017 local terms energy: -232.665851 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -646.250179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.250179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.250179 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -195.013 Base-Backbone interact. energy: 4.738 local terms energy: -210.497062 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -601.335412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.335412 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -181.540 Base-Backbone interact. energy: -0.202 local terms energy: -208.997997 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -58.083 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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -479.886891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.886891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.886891 (E_RNA) where: Base-Base interactions energy: -302.705 where: short stacking energy: -143.963 Base-Backbone interact. energy: -1.139 local terms energy: -176.043072 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -404.254792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.254792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.254792 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -119.492 Base-Backbone interact. energy: 0.053 local terms energy: -173.333995 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -28.923 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: 151 Temperature: 1.250000 Total energy: -224.338717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.338717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.338717 (E_RNA) where: Base-Base interactions energy: -91.803 where: short stacking energy: -70.165 Base-Backbone interact. energy: 2.535 local terms energy: -135.070846 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -221.630487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.630487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.630487 (E_RNA) where: Base-Base interactions energy: -88.689 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.079 local terms energy: -132.861940 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.572 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: 151 Temperature: 1.350000 Total energy: -202.927695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.927695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.927695 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -49.378 Base-Backbone interact. energy: -0.358 local terms energy: -130.868075 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: 6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -752.292308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.292308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.292308 (E_RNA) where: Base-Base interactions energy: -520.872 where: short stacking energy: -228.325 Base-Backbone interact. energy: 0.108 local terms energy: -231.528553 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -65.116 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -717.592118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.592118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.592118 (E_RNA) where: Base-Base interactions energy: -481.441 where: short stacking energy: -209.217 Base-Backbone interact. energy: -1.124 local terms energy: -235.027150 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -67.909 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -707.482523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.482523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.482523 (E_RNA) where: Base-Base interactions energy: -492.782 where: short stacking energy: -214.820 Base-Backbone interact. energy: -0.143 local terms energy: -214.557718 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -663.169592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.169592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.169592 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -189.857 Base-Backbone interact. energy: 0.374 local terms energy: -217.098794 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -600.801165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.801165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801165 (E_RNA) where: Base-Base interactions energy: -387.322 where: short stacking energy: -176.513 Base-Backbone interact. energy: -0.309 local terms energy: -213.169409 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -458.423511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.423511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.423511 (E_RNA) where: Base-Base interactions energy: -272.390 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.690 local terms energy: -185.343602 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -358.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.332756 (E_RNA) where: Base-Base interactions energy: -195.482 where: short stacking energy: -107.934 Base-Backbone interact. energy: 0.292 local terms energy: -163.142108 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -222.785928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.785928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.785928 (E_RNA) where: Base-Base interactions energy: -74.501 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.524 local terms energy: -147.761311 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -187.502517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.502517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.502517 (E_RNA) where: Base-Base interactions energy: -77.867 where: short stacking energy: -65.233 Base-Backbone interact. energy: -1.069 local terms energy: -108.566037 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -23.100 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -199.837857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.837857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.837857 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -56.691 Base-Backbone interact. energy: -0.449 local terms energy: -119.483700 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -744.763794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.763794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.763794 (E_RNA) where: Base-Base interactions energy: -507.544 where: short stacking energy: -209.855 Base-Backbone interact. energy: -1.280 local terms energy: -235.939355 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -724.737672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.737672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.737672 (E_RNA) where: Base-Base interactions energy: -485.720 where: short stacking energy: -225.405 Base-Backbone interact. energy: -0.957 local terms energy: -238.061329 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -712.049996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.049996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.049996 (E_RNA) where: Base-Base interactions energy: -489.551 where: short stacking energy: -213.769 Base-Backbone interact. energy: -1.220 local terms energy: -221.279094 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -694.742417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.742417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.742417 (E_RNA) where: Base-Base interactions energy: -474.984 where: short stacking energy: -194.479 Base-Backbone interact. energy: -4.345 local terms energy: -215.414214 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -61.532 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -594.945995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.945995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945995 (E_RNA) where: Base-Base interactions energy: -391.792 where: short stacking energy: -196.135 Base-Backbone interact. energy: -0.191 local terms energy: -202.962637 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -452.961173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.961173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.961173 (E_RNA) where: Base-Base interactions energy: -267.729 where: short stacking energy: -141.864 Base-Backbone interact. energy: 0.670 local terms energy: -185.901848 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -383.551786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.551786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.551786 (E_RNA) where: Base-Base interactions energy: -202.499 where: short stacking energy: -114.310 Base-Backbone interact. energy: 0.417 local terms energy: -181.469760 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -227.523307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.523307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.523307 (E_RNA) where: Base-Base interactions energy: -91.036 where: short stacking energy: -43.023 Base-Backbone interact. energy: -2.006 local terms energy: -134.480984 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -234.176183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.176183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.176183 (E_RNA) where: Base-Base interactions energy: -79.464 where: short stacking energy: -73.628 Base-Backbone interact. energy: -0.415 local terms energy: -154.297455 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -11.541 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -198.046898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.046898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.046898 (E_RNA) where: Base-Base interactions energy: -80.348 where: short stacking energy: -71.320 Base-Backbone interact. energy: 1.178 local terms energy: -118.877502 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -731.836540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.836540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.836540 (E_RNA) where: Base-Base interactions energy: -489.622 where: short stacking energy: -223.321 Base-Backbone interact. energy: -0.491 local terms energy: -241.723188 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -746.038365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.038365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.038365 (E_RNA) where: Base-Base interactions energy: -514.775 where: short stacking energy: -223.234 Base-Backbone interact. energy: 0.077 local terms energy: -231.340221 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -62.720 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -696.909796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.909796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.909796 (E_RNA) where: Base-Base interactions energy: -474.636 where: short stacking energy: -196.250 Base-Backbone interact. energy: -0.201 local terms energy: -222.072803 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -696.463515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.463515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.463515 (E_RNA) where: Base-Base interactions energy: -478.888 where: short stacking energy: -209.660 Base-Backbone interact. energy: -0.429 local terms energy: -217.146092 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -27.394 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: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -617.495768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.495768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.495768 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -190.177 Base-Backbone interact. energy: -1.125 local terms energy: -202.905341 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -54.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -454.466219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.466219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.466219 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -133.708 Base-Backbone interact. energy: 0.232 local terms energy: -198.323647 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -32.172 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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -379.725856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.725856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.725856 (E_RNA) where: Base-Base interactions energy: -221.721 where: short stacking energy: -116.985 Base-Backbone interact. energy: -2.321 local terms energy: -155.684545 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -264.820294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.820294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.820294 (E_RNA) where: Base-Base interactions energy: -123.449 where: short stacking energy: -68.407 Base-Backbone interact. energy: 0.895 local terms energy: -142.266526 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -218.049166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.049166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.049166 (E_RNA) where: Base-Base interactions energy: -78.745 where: short stacking energy: -76.917 Base-Backbone interact. energy: 1.096 local terms energy: -140.400148 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -190.979642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.979642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.979642 (E_RNA) where: Base-Base interactions energy: -66.569 where: short stacking energy: -61.101 Base-Backbone interact. energy: -1.205 local terms energy: -123.205754 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -13.574 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -738.630325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.630325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.630325 (E_RNA) where: Base-Base interactions energy: -498.640 where: short stacking energy: -221.922 Base-Backbone interact. energy: -0.263 local terms energy: -239.727838 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -35.490 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -762.842979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.842979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.842979 (E_RNA) where: Base-Base interactions energy: -525.900 where: short stacking energy: -220.020 Base-Backbone interact. energy: 2.047 local terms energy: -238.990513 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -691.360831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.360831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.360831 (E_RNA) where: Base-Base interactions energy: -461.017 where: short stacking energy: -188.356 Base-Backbone interact. energy: -1.999 local terms energy: -228.344030 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -35.621 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -663.987159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.987159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.987159 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -196.528 Base-Backbone interact. energy: 0.965 local terms energy: -221.224442 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -62.029 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -603.126828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.126828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126828 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.544 local terms energy: -211.339526 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -452.925948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.925948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.925948 (E_RNA) where: Base-Base interactions energy: -272.425 where: short stacking energy: -145.456 Base-Backbone interact. energy: -1.407 local terms energy: -179.094132 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -26.620 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -369.961166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.961166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.961166 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -119.892 Base-Backbone interact. energy: 0.489 local terms energy: -174.360145 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -26.348 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: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -216.035356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.035356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.035356 (E_RNA) where: Base-Base interactions energy: -100.762 where: short stacking energy: -58.069 Base-Backbone interact. energy: -1.156 local terms energy: -114.117244 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -16.316 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -197.780617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.780617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.780617 (E_RNA) where: Base-Base interactions energy: -60.065 where: short stacking energy: -46.181 Base-Backbone interact. energy: -0.426 local terms energy: -137.289672 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -191.841902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.841902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.841902 (E_RNA) where: Base-Base interactions energy: -62.506 where: short stacking energy: -61.932 Base-Backbone interact. energy: 1.106 local terms energy: -130.441796 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -728.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.598943 (E_RNA) where: Base-Base interactions energy: -492.867 where: short stacking energy: -222.984 Base-Backbone interact. energy: -1.892 local terms energy: -233.840244 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -67.170 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: 156 Temperature: 0.950000 Total energy: -739.853520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.853520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.853520 (E_RNA) where: Base-Base interactions energy: -517.946 where: short stacking energy: -218.013 Base-Backbone interact. energy: -0.998 local terms energy: -220.909720 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -676.803374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.803374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.803374 (E_RNA) where: Base-Base interactions energy: -464.674 where: short stacking energy: -187.983 Base-Backbone interact. energy: -1.271 local terms energy: -210.858752 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -657.548173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.548173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.548173 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -201.900 Base-Backbone interact. energy: -0.482 local terms energy: -209.176865 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -54.634 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -586.531729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531729 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.705 local terms energy: -199.492571 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.774 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -445.570876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.570876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.570876 (E_RNA) where: Base-Base interactions energy: -277.305 where: short stacking energy: -141.112 Base-Backbone interact. energy: -1.652 local terms energy: -166.614219 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -368.024806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.024806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.024806 (E_RNA) where: Base-Base interactions energy: -206.472 where: short stacking energy: -117.187 Base-Backbone interact. energy: 0.158 local terms energy: -161.711387 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -252.623290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.623290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.623290 (E_RNA) where: Base-Base interactions energy: -94.045 where: short stacking energy: -76.342 Base-Backbone interact. energy: 1.121 local terms energy: -159.699516 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -212.700901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.700901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.700901 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -61.896 Base-Backbone interact. energy: -1.082 local terms energy: -139.476631 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: 4.540 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -192.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.924731 (E_RNA) where: Base-Base interactions energy: -56.867 where: short stacking energy: -53.524 Base-Backbone interact. energy: -0.269 local terms energy: -135.788525 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: 4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -731.651027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.651027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.651027 (E_RNA) where: Base-Base interactions energy: -500.739 where: short stacking energy: -220.998 Base-Backbone interact. energy: 0.400 local terms energy: -231.312791 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -65.386 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -744.458766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.458766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.458766 (E_RNA) where: Base-Base interactions energy: -515.748 where: short stacking energy: -215.161 Base-Backbone interact. energy: 1.859 local terms energy: -230.569271 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -675.749423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.749423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.749423 (E_RNA) where: Base-Base interactions energy: -460.996 where: short stacking energy: -201.776 Base-Backbone interact. energy: -1.382 local terms energy: -213.371396 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -671.851729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.851729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.851729 (E_RNA) where: Base-Base interactions energy: -464.069 where: short stacking energy: -207.761 Base-Backbone interact. energy: -0.155 local terms energy: -207.627570 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -589.457731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457731 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -185.107 Base-Backbone interact. energy: -1.519 local terms energy: -205.140316 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -33.737 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: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -454.495421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.495421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.495421 (E_RNA) where: Base-Base interactions energy: -275.161 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.907 local terms energy: -178.427405 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -364.996595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.996595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.996595 (E_RNA) where: Base-Base interactions energy: -199.693 where: short stacking energy: -120.016 Base-Backbone interact. energy: 2.883 local terms energy: -168.186878 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -24.256 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -225.968534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.968534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.968534 (E_RNA) where: Base-Base interactions energy: -96.808 where: short stacking energy: -81.040 Base-Backbone interact. energy: 0.834 local terms energy: -129.993822 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -204.263179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.263179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.263179 (E_RNA) where: Base-Base interactions energy: -75.596 where: short stacking energy: -57.726 Base-Backbone interact. energy: -1.135 local terms energy: -127.532767 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -214.158223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.158223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.158223 (E_RNA) where: Base-Base interactions energy: -110.464 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.101 local terms energy: -103.592664 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: 9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -766.519150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.519150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.519150 (E_RNA) where: Base-Base interactions energy: -532.376 where: short stacking energy: -228.375 Base-Backbone interact. energy: -1.077 local terms energy: -233.066184 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -727.104260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.104260 (E_RNA) where: Base-Base interactions energy: -492.443 where: short stacking energy: -225.265 Base-Backbone interact. energy: -0.529 local terms energy: -234.132190 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -73.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -713.858644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.858644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.858644 (E_RNA) where: Base-Base interactions energy: -488.105 where: short stacking energy: -216.456 Base-Backbone interact. energy: 1.177 local terms energy: -226.930395 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -672.235667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.235667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.235667 (E_RNA) where: Base-Base interactions energy: -475.186 where: short stacking energy: -213.145 Base-Backbone interact. energy: -4.183 local terms energy: -192.866477 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -559.589064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.589064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589064 (E_RNA) where: Base-Base interactions energy: -356.894 where: short stacking energy: -170.968 Base-Backbone interact. energy: 1.869 local terms energy: -204.563367 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -44.206 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: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -445.111692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.111692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.111692 (E_RNA) where: Base-Base interactions energy: -267.996 where: short stacking energy: -141.717 Base-Backbone interact. energy: -1.119 local terms energy: -175.996473 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -29.170 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -363.888811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.888811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.888811 (E_RNA) where: Base-Base interactions energy: -219.023 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.203 local terms energy: -144.662688 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -25.825 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -224.398984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.398984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.398984 (E_RNA) where: Base-Base interactions energy: -89.464 where: short stacking energy: -51.972 Base-Backbone interact. energy: -1.569 local terms energy: -133.365961 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -0.987 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -225.866778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.866778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.866778 (E_RNA) where: Base-Base interactions energy: -100.134 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.865 local terms energy: -124.867754 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -199.308838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.308838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.308838 (E_RNA) where: Base-Base interactions energy: -76.738 where: short stacking energy: -74.002 Base-Backbone interact. energy: -1.429 local terms energy: -121.142454 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -768.361479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.361479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.361479 (E_RNA) where: Base-Base interactions energy: -530.975 where: short stacking energy: -222.376 Base-Backbone interact. energy: -1.903 local terms energy: -235.483391 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -718.533871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.533871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.533871 (E_RNA) where: Base-Base interactions energy: -475.389 where: short stacking energy: -208.588 Base-Backbone interact. energy: -0.720 local terms energy: -242.425145 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -63.282 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: 159 Temperature: 1.000000 Total energy: -727.891500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.891500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.891500 (E_RNA) where: Base-Base interactions energy: -477.418 where: short stacking energy: -229.567 Base-Backbone interact. energy: -0.184 local terms energy: -250.289853 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -72.574 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -673.798802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.798802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.798802 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -179.193 Base-Backbone interact. energy: -1.177 local terms energy: -215.576349 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -58.282 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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -553.915732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.915732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915732 (E_RNA) where: Base-Base interactions energy: -354.603 where: short stacking energy: -165.691 Base-Backbone interact. energy: 1.227 local terms energy: -200.539911 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -478.298357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.298357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.298357 (E_RNA) where: Base-Base interactions energy: -298.422 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.313 local terms energy: -179.562813 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -33.825 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: 159 Temperature: 1.200000 Total energy: -348.786666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.786666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.786666 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -105.759 Base-Backbone interact. energy: 0.677 local terms energy: -154.965109 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -12.534 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -222.737510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.737510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.737510 (E_RNA) where: Base-Base interactions energy: -102.082 where: short stacking energy: -68.459 Base-Backbone interact. energy: 1.024 local terms energy: -121.679667 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -217.512173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.512173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.512173 (E_RNA) where: Base-Base interactions energy: -78.277 where: short stacking energy: -54.707 Base-Backbone interact. energy: -3.470 local terms energy: -135.765229 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -180.946907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.946907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.946907 (E_RNA) where: Base-Base interactions energy: -57.795 where: short stacking energy: -54.703 Base-Backbone interact. energy: -0.765 local terms energy: -122.386721 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -741.876242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.876242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.876242 (E_RNA) where: Base-Base interactions energy: -500.706 where: short stacking energy: -217.643 Base-Backbone interact. energy: -2.183 local terms energy: -238.986973 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -66.318 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -753.840213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.840213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.840213 (E_RNA) where: Base-Base interactions energy: -528.948 where: short stacking energy: -213.851 Base-Backbone interact. energy: -2.903 local terms energy: -221.988791 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -64.603 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -710.162447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.162447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.162447 (E_RNA) where: Base-Base interactions energy: -491.776 where: short stacking energy: -224.261 Base-Backbone interact. energy: -0.795 local terms energy: -217.591068 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -614.705019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.705019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.705019 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -165.049 Base-Backbone interact. energy: -1.263 local terms energy: -207.900177 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -551.791859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.791859 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.489 local terms energy: -194.129957 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -445.814781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.814781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.814781 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -120.875 Base-Backbone interact. energy: -1.280 local terms energy: -181.155648 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -381.396351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396351 (E_RNA) where: Base-Base interactions energy: -221.602 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.836 local terms energy: -158.958456 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -17.341 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: 160 Temperature: 1.250000 Total energy: -246.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.200305 (E_RNA) where: Base-Base interactions energy: -106.259 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.396 local terms energy: -139.546113 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -218.325072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.325072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.325072 (E_RNA) where: Base-Base interactions energy: -104.304 where: short stacking energy: -64.984 Base-Backbone interact. energy: 1.184 local terms energy: -115.204577 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -4.384 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: 160 Temperature: 1.350000 Total energy: -199.921191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.921191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.921191 (E_RNA) where: Base-Base interactions energy: -71.350 where: short stacking energy: -68.457 Base-Backbone interact. energy: -0.764 local terms energy: -127.806511 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: 3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -729.193335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.193335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.193335 (E_RNA) where: Base-Base interactions energy: -495.833 where: short stacking energy: -220.609 Base-Backbone interact. energy: -1.102 local terms energy: -232.258985 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -739.381616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.381616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.381616 (E_RNA) where: Base-Base interactions energy: -522.356 where: short stacking energy: -220.786 Base-Backbone interact. energy: 0.146 local terms energy: -217.171464 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -26.578 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -724.972434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.972434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.972434 (E_RNA) where: Base-Base interactions energy: -483.358 where: short stacking energy: -223.579 Base-Backbone interact. energy: 0.909 local terms energy: -242.523413 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -638.417020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.417020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.417020 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -178.653 Base-Backbone interact. energy: 2.353 local terms energy: -216.681780 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -51.673 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -572.877565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.877565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877565 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -174.344 Base-Backbone interact. energy: 0.527 local terms energy: -203.967477 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -430.006089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.006089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.006089 (E_RNA) where: Base-Base interactions energy: -261.491 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.856 local terms energy: -167.659091 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -22.780 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: 161 Temperature: 1.200000 Total energy: -402.360418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.360418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.360418 (E_RNA) where: Base-Base interactions energy: -229.187 where: short stacking energy: -126.429 Base-Backbone interact. energy: -1.672 local terms energy: -171.501242 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -27.777 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: 161 Temperature: 1.250000 Total energy: -208.973100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.973100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.973100 (E_RNA) where: Base-Base interactions energy: -81.856 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.236 local terms energy: -126.880993 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: 9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -204.669250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.669250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.669250 (E_RNA) where: Base-Base interactions energy: -94.829 where: short stacking energy: -76.212 Base-Backbone interact. energy: 1.377 local terms energy: -111.217335 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -1.917 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -213.805372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.805372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.805372 (E_RNA) where: Base-Base interactions energy: -78.835 where: short stacking energy: -58.397 Base-Backbone interact. energy: 0.466 local terms energy: -135.436464 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -740.691541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.691541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.691541 (E_RNA) where: Base-Base interactions energy: -514.246 where: short stacking energy: -215.007 Base-Backbone interact. energy: -1.486 local terms energy: -224.959409 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -57.910 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -740.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.697115 (E_RNA) where: Base-Base interactions energy: -499.847 where: short stacking energy: -227.550 Base-Backbone interact. energy: -1.988 local terms energy: -238.861822 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -710.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.210465 (E_RNA) where: Base-Base interactions energy: -470.980 where: short stacking energy: -208.581 Base-Backbone interact. energy: -0.020 local terms energy: -239.209765 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -644.621088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.621088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.621088 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -179.392 Base-Backbone interact. energy: -0.878 local terms energy: -202.235324 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -48.874 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -610.839473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.839473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839473 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -200.059 Base-Backbone interact. energy: -1.023 local terms energy: -206.350768 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -436.189801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.189801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.189801 (E_RNA) where: Base-Base interactions energy: -280.907 where: short stacking energy: -150.348 Base-Backbone interact. energy: 1.046 local terms energy: -156.328927 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -25.713 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: 162 Temperature: 1.200000 Total energy: -378.270559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.270559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.270559 (E_RNA) where: Base-Base interactions energy: -204.700 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.223 local terms energy: -173.347853 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -258.819888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.819888 (E_RNA) where: Base-Base interactions energy: -118.435 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.097 local terms energy: -140.288594 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.910 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: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -226.751455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.751455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.751455 (E_RNA) where: Base-Base interactions energy: -96.998 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.570 local terms energy: -129.183569 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -1.639 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -192.030526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.030526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.030526 (E_RNA) where: Base-Base interactions energy: -53.201 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.960 local terms energy: -137.868695 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: 7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -761.929301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.929301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.929301 (E_RNA) where: Base-Base interactions energy: -526.051 where: short stacking energy: -222.155 Base-Backbone interact. energy: 0.832 local terms energy: -236.709965 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -723.821213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.821213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.821213 (E_RNA) where: Base-Base interactions energy: -492.975 where: short stacking energy: -219.530 Base-Backbone interact. energy: -1.397 local terms energy: -229.449784 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -721.376254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.376254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.376254 (E_RNA) where: Base-Base interactions energy: -483.287 where: short stacking energy: -215.671 Base-Backbone interact. energy: -1.364 local terms energy: -236.724778 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -668.571926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.571926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.571926 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -199.107 Base-Backbone interact. energy: -1.272 local terms energy: -223.688437 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -53.345 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -601.556824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556824 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -198.835 Base-Backbone interact. energy: -0.664 local terms energy: -218.392782 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -63.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -469.164027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.164027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.164027 (E_RNA) where: Base-Base interactions energy: -275.200 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.579 local terms energy: -193.385447 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -37.239 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: 163 Temperature: 1.200000 Total energy: -394.186810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.186810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.186810 (E_RNA) where: Base-Base interactions energy: -244.112 where: short stacking energy: -119.065 Base-Backbone interact. energy: -1.331 local terms energy: -148.743981 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -18.455 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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -289.660031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.660031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.660031 (E_RNA) where: Base-Base interactions energy: -157.295 where: short stacking energy: -88.307 Base-Backbone interact. energy: 0.779 local terms energy: -133.144279 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -230.015709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.015709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.015709 (E_RNA) where: Base-Base interactions energy: -81.940 where: short stacking energy: -60.151 Base-Backbone interact. energy: -0.313 local terms energy: -147.762740 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -23.395 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -185.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.757650 (E_RNA) where: Base-Base interactions energy: -67.135 where: short stacking energy: -64.856 Base-Backbone interact. energy: 4.119 local terms energy: -122.740890 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -773.438738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.438738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.438738 (E_RNA) where: Base-Base interactions energy: -538.199 where: short stacking energy: -223.866 Base-Backbone interact. energy: -1.315 local terms energy: -233.924768 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -728.884715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.884715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.884715 (E_RNA) where: Base-Base interactions energy: -490.481 where: short stacking energy: -233.321 Base-Backbone interact. energy: -2.990 local terms energy: -235.413178 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -725.126762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.126762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.126762 (E_RNA) where: Base-Base interactions energy: -476.241 where: short stacking energy: -225.249 Base-Backbone interact. energy: -0.735 local terms energy: -248.150515 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -678.085761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.085761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.085761 (E_RNA) where: Base-Base interactions energy: -476.647 where: short stacking energy: -193.641 Base-Backbone interact. energy: -1.522 local terms energy: -199.916175 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -601.881799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.881799 (E_RNA) where: Base-Base interactions energy: -397.890 where: short stacking energy: -188.012 Base-Backbone interact. energy: 0.228 local terms energy: -204.220090 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -482.499599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.499599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499599 (E_RNA) where: Base-Base interactions energy: -303.786 where: short stacking energy: -123.000 Base-Backbone interact. energy: -1.313 local terms energy: -177.400296 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -344.002513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.002513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.002513 (E_RNA) where: Base-Base interactions energy: -184.048 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.968 local terms energy: -158.985682 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -285.202025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.202025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.202025 (E_RNA) where: Base-Base interactions energy: -148.961 where: short stacking energy: -75.918 Base-Backbone interact. energy: -0.106 local terms energy: -136.135801 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -209.671698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.671698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.671698 (E_RNA) where: Base-Base interactions energy: -73.059 where: short stacking energy: -54.003 Base-Backbone interact. energy: 0.590 local terms energy: -137.202778 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -191.664926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.664926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.664926 (E_RNA) where: Base-Base interactions energy: -73.090 where: short stacking energy: -67.134 Base-Backbone interact. energy: 0.964 local terms energy: -119.539175 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -1.209 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: 165 Temperature: 0.900000 Total energy: -769.865020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.865020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.865020 (E_RNA) where: Base-Base interactions energy: -522.009 where: short stacking energy: -226.130 Base-Backbone interact. energy: -0.536 local terms energy: -247.319962 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -36.574 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -720.875089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.875089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.875089 (E_RNA) where: Base-Base interactions energy: -486.635 where: short stacking energy: -213.589 Base-Backbone interact. energy: -0.088 local terms energy: -234.151437 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -727.597887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.597887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.597887 (E_RNA) where: Base-Base interactions energy: -478.133 where: short stacking energy: -215.706 Base-Backbone interact. energy: -0.034 local terms energy: -249.430209 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -33.623 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -689.274875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.274875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.274875 (E_RNA) where: Base-Base interactions energy: -470.083 where: short stacking energy: -198.005 Base-Backbone interact. energy: -1.817 local terms energy: -217.374284 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -58.530 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -552.167840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.167840 (E_RNA) where: Base-Base interactions energy: -350.321 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.748 local terms energy: -201.098761 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -445.829601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.829601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829601 (E_RNA) where: Base-Base interactions energy: -277.061 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.781 local terms energy: -167.987722 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -22.708 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: 165 Temperature: 1.200000 Total energy: -332.549051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.549051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.549051 (E_RNA) where: Base-Base interactions energy: -191.953 where: short stacking energy: -109.567 Base-Backbone interact. energy: -0.393 local terms energy: -140.202804 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -292.765855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.765855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.765855 (E_RNA) where: Base-Base interactions energy: -153.418 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.873 local terms energy: -138.474628 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -12.251 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -206.812241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.812241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.812241 (E_RNA) where: Base-Base interactions energy: -86.323 where: short stacking energy: -76.262 Base-Backbone interact. energy: -1.012 local terms energy: -119.477615 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -209.212574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.212574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.212574 (E_RNA) where: Base-Base interactions energy: -89.642 where: short stacking energy: -68.291 Base-Backbone interact. energy: -2.631 local terms energy: -116.939511 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: 3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -767.127732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.127732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.127732 (E_RNA) where: Base-Base interactions energy: -528.340 where: short stacking energy: -225.672 Base-Backbone interact. energy: -0.443 local terms energy: -238.344524 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -721.865876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.865876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.865876 (E_RNA) where: Base-Base interactions energy: -480.515 where: short stacking energy: -216.597 Base-Backbone interact. energy: -1.576 local terms energy: -239.774876 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -66.137 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -727.295883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.295883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.295883 (E_RNA) where: Base-Base interactions energy: -481.673 where: short stacking energy: -233.819 Base-Backbone interact. energy: -0.095 local terms energy: -245.528544 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -69.463 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -668.991337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.991337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.991337 (E_RNA) where: Base-Base interactions energy: -459.220 where: short stacking energy: -187.881 Base-Backbone interact. energy: 1.356 local terms energy: -211.127340 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -540.250401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.250401 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.059 local terms energy: -180.356441 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -41.512 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -441.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.593149 (E_RNA) where: Base-Base interactions energy: -279.026 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.303 local terms energy: -162.263690 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -348.062458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.062458 (E_RNA) where: Base-Base interactions energy: -191.718 where: short stacking energy: -102.124 Base-Backbone interact. energy: 1.079 local terms energy: -157.422982 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -16.987 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -318.874794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.874794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.874794 (E_RNA) where: Base-Base interactions energy: -173.271 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.775 local terms energy: -144.829095 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -20.123 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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -230.393563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.393563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.393563 (E_RNA) where: Base-Base interactions energy: -95.599 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.510 local terms energy: -134.284591 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -24.660 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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -236.074880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.074880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.074880 (E_RNA) where: Base-Base interactions energy: -112.783 where: short stacking energy: -75.609 Base-Backbone interact. energy: 1.566 local terms energy: -124.858657 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -757.294540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.294540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.294540 (E_RNA) where: Base-Base interactions energy: -518.908 where: short stacking energy: -222.507 Base-Backbone interact. energy: -0.495 local terms energy: -237.891008 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -34.744 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -720.430303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.430303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.430303 (E_RNA) where: Base-Base interactions energy: -480.052 where: short stacking energy: -221.971 Base-Backbone interact. energy: -0.792 local terms energy: -239.585825 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -686.495375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.495375 (E_RNA) where: Base-Base interactions energy: -458.776 where: short stacking energy: -211.350 Base-Backbone interact. energy: -1.272 local terms energy: -226.447394 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -673.987769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.987769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.987769 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -203.123 Base-Backbone interact. energy: 0.240 local terms energy: -201.958431 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -547.834569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.834569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834569 (E_RNA) where: Base-Base interactions energy: -354.375 where: short stacking energy: -160.474 Base-Backbone interact. energy: 0.296 local terms energy: -193.756020 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -41.076 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -377.504243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.504243 (E_RNA) where: Base-Base interactions energy: -216.011 where: short stacking energy: -101.533 Base-Backbone interact. energy: 0.836 local terms energy: -162.329427 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -406.577183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.577183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.577183 (E_RNA) where: Base-Base interactions energy: -253.243 where: short stacking energy: -130.559 Base-Backbone interact. energy: -0.233 local terms energy: -153.101485 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -358.830158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.830158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.830158 (E_RNA) where: Base-Base interactions energy: -205.401 where: short stacking energy: -108.926 Base-Backbone interact. energy: 1.128 local terms energy: -154.556816 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -201.648467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.648467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.648467 (E_RNA) where: Base-Base interactions energy: -84.187 where: short stacking energy: -60.108 Base-Backbone interact. energy: 0.648 local terms energy: -118.108872 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: 5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -233.521193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.521193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.521193 (E_RNA) where: Base-Base interactions energy: -125.324 where: short stacking energy: -58.648 Base-Backbone interact. energy: 3.028 local terms energy: -111.225137 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: 6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -754.835045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.835045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.835045 (E_RNA) where: Base-Base interactions energy: -527.231 where: short stacking energy: -222.999 Base-Backbone interact. energy: 0.796 local terms energy: -228.399438 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -64.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -730.546786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.546786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.546786 (E_RNA) where: Base-Base interactions energy: -498.615 where: short stacking energy: -225.425 Base-Backbone interact. energy: -0.305 local terms energy: -231.626994 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -65.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -719.020927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.020927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.020927 (E_RNA) where: Base-Base interactions energy: -488.708 where: short stacking energy: -217.776 Base-Backbone interact. energy: -1.251 local terms energy: -229.061736 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -668.570248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.570248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.570248 (E_RNA) where: Base-Base interactions energy: -451.135 where: short stacking energy: -187.055 Base-Backbone interact. energy: 1.531 local terms energy: -218.966495 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -51.076 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -546.468268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468268 (E_RNA) where: Base-Base interactions energy: -330.880 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.497 local terms energy: -215.091298 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -379.090627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.090627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.090627 (E_RNA) where: Base-Base interactions energy: -217.490 where: short stacking energy: -112.287 Base-Backbone interact. energy: 1.229 local terms energy: -162.829100 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -373.711975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.711975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711975 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -117.671 Base-Backbone interact. energy: -2.605 local terms energy: -143.384543 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -412.308446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.308446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.308446 (E_RNA) where: Base-Base interactions energy: -245.422 where: short stacking energy: -127.718 Base-Backbone interact. energy: -1.688 local terms energy: -165.199041 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -199.309952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.309952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.309952 (E_RNA) where: Base-Base interactions energy: -78.920 where: short stacking energy: -60.377 Base-Backbone interact. energy: -1.206 local terms energy: -119.184217 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -184.726598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.726598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.726598 (E_RNA) where: Base-Base interactions energy: -74.131 where: short stacking energy: -57.236 Base-Backbone interact. energy: 1.063 local terms energy: -111.658873 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: 6.513 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -765.432142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.432142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.432142 (E_RNA) where: Base-Base interactions energy: -523.969 where: short stacking energy: -212.875 Base-Backbone interact. energy: 2.929 local terms energy: -244.393024 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -733.384344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.384344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.384344 (E_RNA) where: Base-Base interactions energy: -478.817 where: short stacking energy: -224.806 Base-Backbone interact. energy: -0.266 local terms energy: -254.301611 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -68.634 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -706.981283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.981283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.981283 (E_RNA) where: Base-Base interactions energy: -479.511 where: short stacking energy: -207.602 Base-Backbone interact. energy: -1.541 local terms energy: -225.929662 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -34.537 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -686.669930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.669930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.669930 (E_RNA) where: Base-Base interactions energy: -467.146 where: short stacking energy: -188.791 Base-Backbone interact. energy: -1.141 local terms energy: -218.383788 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -52.126 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: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -546.819850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.819850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.819850 (E_RNA) where: Base-Base interactions energy: -352.669 where: short stacking energy: -183.436 Base-Backbone interact. energy: -1.156 local terms energy: -192.994498 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -377.502539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.502539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.502539 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.145 local terms energy: -138.545827 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -359.386621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.386621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.386621 (E_RNA) where: Base-Base interactions energy: -207.177 where: short stacking energy: -116.545 Base-Backbone interact. energy: 0.323 local terms energy: -152.532591 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -406.607111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.607111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.607111 (E_RNA) where: Base-Base interactions energy: -238.782 where: short stacking energy: -121.594 Base-Backbone interact. energy: 1.127 local terms energy: -168.952147 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -219.890938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.890938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.890938 (E_RNA) where: Base-Base interactions energy: -99.363 where: short stacking energy: -59.836 Base-Backbone interact. energy: -1.901 local terms energy: -118.626058 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -207.726197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.726197 (E_RNA) where: Base-Base interactions energy: -71.103 where: short stacking energy: -59.648 Base-Backbone interact. energy: -0.202 local terms energy: -136.421637 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -744.191500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.191500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.191500 (E_RNA) where: Base-Base interactions energy: -495.989 where: short stacking energy: -221.152 Base-Backbone interact. energy: -0.064 local terms energy: -248.138147 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -71.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -734.797409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.797409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.797409 (E_RNA) where: Base-Base interactions energy: -504.524 where: short stacking energy: -219.538 Base-Backbone interact. energy: -0.767 local terms energy: -229.506758 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -705.605272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.605272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.605272 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -203.067 Base-Backbone interact. energy: -1.164 local terms energy: -230.991501 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -60.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -664.551453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.551453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.551453 (E_RNA) where: Base-Base interactions energy: -458.944 where: short stacking energy: -193.420 Base-Backbone interact. energy: -1.119 local terms energy: -204.488428 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -28.772 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -538.921282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.921282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921282 (E_RNA) where: Base-Base interactions energy: -339.458 where: short stacking energy: -178.360 Base-Backbone interact. energy: 3.156 local terms energy: -202.618782 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -394.442381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.442381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442381 (E_RNA) where: Base-Base interactions energy: -212.621 where: short stacking energy: -117.141 Base-Backbone interact. energy: -0.945 local terms energy: -180.876299 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -412.915329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.915329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.915329 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -108.790 Base-Backbone interact. energy: -1.601 local terms energy: -171.299284 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -339.715941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.715941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.715941 (E_RNA) where: Base-Base interactions energy: -191.953 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.910 local terms energy: -146.853096 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -15.793 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: 170 Temperature: 1.300000 Total energy: -254.490055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.490055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.490055 (E_RNA) where: Base-Base interactions energy: -110.016 where: short stacking energy: -76.601 Base-Backbone interact. energy: -2.247 local terms energy: -142.227591 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -210.673184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.673184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.673184 (E_RNA) where: Base-Base interactions energy: -70.978 where: short stacking energy: -58.481 Base-Backbone interact. energy: 0.249 local terms energy: -139.944491 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -7.654 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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -755.602789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.602789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.602789 (E_RNA) where: Base-Base interactions energy: -506.826 where: short stacking energy: -242.300 Base-Backbone interact. energy: -0.200 local terms energy: -248.576556 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -72.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -721.077095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.077095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.077095 (E_RNA) where: Base-Base interactions energy: -501.536 where: short stacking energy: -199.617 Base-Backbone interact. energy: -0.542 local terms energy: -218.998835 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -31.573 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -721.105222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.105222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.105222 (E_RNA) where: Base-Base interactions energy: -495.892 where: short stacking energy: -206.648 Base-Backbone interact. energy: -1.385 local terms energy: -223.828396 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -58.171 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: 171 Temperature: 1.050000 Total energy: -685.711687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.711687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.711687 (E_RNA) where: Base-Base interactions energy: -452.405 where: short stacking energy: -197.149 Base-Backbone interact. energy: -0.417 local terms energy: -232.888752 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -535.288421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.288421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.288421 (E_RNA) where: Base-Base interactions energy: -345.114 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.987 local terms energy: -189.186736 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -44.317 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: 171 Temperature: 1.150000 Total energy: -411.799691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.799691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.799691 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -123.831 Base-Backbone interact. energy: 0.261 local terms energy: -162.839692 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -383.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.058657 (E_RNA) where: Base-Base interactions energy: -222.807 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.108 local terms energy: -160.143275 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -15.522 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -372.877230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.877230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877230 (E_RNA) where: Base-Base interactions energy: -221.084 where: short stacking energy: -106.810 Base-Backbone interact. energy: -1.108 local terms energy: -150.685876 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -289.735888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.735888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.735888 (E_RNA) where: Base-Base interactions energy: -146.434 where: short stacking energy: -60.761 Base-Backbone interact. energy: -1.026 local terms energy: -142.275888 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -18.614 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: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -193.956286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.956286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.956286 (E_RNA) where: Base-Base interactions energy: -85.028 where: short stacking energy: -73.778 Base-Backbone interact. energy: -1.682 local terms energy: -107.247038 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: 6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -748.986797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.986797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.986797 (E_RNA) where: Base-Base interactions energy: -506.359 where: short stacking energy: -224.596 Base-Backbone interact. energy: 0.815 local terms energy: -243.441977 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -68.822 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: 172 Temperature: 0.950000 Total energy: -730.141200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.141200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.141200 (E_RNA) where: Base-Base interactions energy: -515.267 where: short stacking energy: -207.753 Base-Backbone interact. energy: -2.218 local terms energy: -212.655433 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -723.488719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.488719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.488719 (E_RNA) where: Base-Base interactions energy: -499.419 where: short stacking energy: -217.892 Base-Backbone interact. energy: -0.850 local terms energy: -223.218887 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -694.114213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.114213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.114213 (E_RNA) where: Base-Base interactions energy: -485.315 where: short stacking energy: -229.680 Base-Backbone interact. energy: -0.683 local terms energy: -208.115560 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -63.458 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -544.670897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.670897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.670897 (E_RNA) where: Base-Base interactions energy: -337.475 where: short stacking energy: -183.839 Base-Backbone interact. energy: -0.266 local terms energy: -206.929967 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -426.847505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.847505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.847505 (E_RNA) where: Base-Base interactions energy: -252.151 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.805 local terms energy: -173.892108 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -360.508278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.508278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.508278 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.764 local terms energy: -144.640057 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -14.827 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: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -312.611135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.611135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.611135 (E_RNA) where: Base-Base interactions energy: -171.812 where: short stacking energy: -95.481 Base-Backbone interact. energy: -0.513 local terms energy: -140.286892 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -13.452 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -296.598800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.598800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.598800 (E_RNA) where: Base-Base interactions energy: -162.050 where: short stacking energy: -81.990 Base-Backbone interact. energy: -2.112 local terms energy: -132.436716 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -11.253 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -195.938724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.938724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.938724 (E_RNA) where: Base-Base interactions energy: -74.511 where: short stacking energy: -66.963 Base-Backbone interact. energy: -0.342 local terms energy: -121.086527 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: 3.774 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: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -743.864571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.864571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.864571 (E_RNA) where: Base-Base interactions energy: -489.140 where: short stacking energy: -229.479 Base-Backbone interact. energy: -0.843 local terms energy: -253.882311 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -73.193 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -744.996295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.996295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.996295 (E_RNA) where: Base-Base interactions energy: -500.754 where: short stacking energy: -220.386 Base-Backbone interact. energy: -0.357 local terms energy: -243.885657 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -64.430 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -703.803334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.803334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.803334 (E_RNA) where: Base-Base interactions energy: -499.376 where: short stacking energy: -200.285 Base-Backbone interact. energy: -0.278 local terms energy: -204.149508 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -52.224 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -697.289017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.289017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.289017 (E_RNA) where: Base-Base interactions energy: -470.067 where: short stacking energy: -214.147 Base-Backbone interact. energy: -0.474 local terms energy: -226.747280 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -64.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -541.858530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858530 (E_RNA) where: Base-Base interactions energy: -337.882 where: short stacking energy: -174.652 Base-Backbone interact. energy: 0.839 local terms energy: -204.815479 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -30.653 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -499.376994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.376994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.376994 (E_RNA) where: Base-Base interactions energy: -321.009 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.726 local terms energy: -177.641713 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -417.901809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.901809 (E_RNA) where: Base-Base interactions energy: -264.665 where: short stacking energy: -120.498 Base-Backbone interact. energy: -1.106 local terms energy: -152.131381 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -318.013185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.013185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.013185 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -105.111 Base-Backbone interact. energy: -0.587 local terms energy: -133.174156 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -299.087686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.087686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.087686 (E_RNA) where: Base-Base interactions energy: -157.480 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.520 local terms energy: -141.087542 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -225.145948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.145948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.145948 (E_RNA) where: Base-Base interactions energy: -98.284 where: short stacking energy: -91.336 Base-Backbone interact. energy: 0.289 local terms energy: -127.151275 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -749.718398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.718398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.718398 (E_RNA) where: Base-Base interactions energy: -508.388 where: short stacking energy: -236.706 Base-Backbone interact. energy: 0.622 local terms energy: -241.952179 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -720.594307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.594307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.594307 (E_RNA) where: Base-Base interactions energy: -504.053 where: short stacking energy: -212.886 Base-Backbone interact. energy: -0.651 local terms energy: -215.889859 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -713.800604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.800604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.800604 (E_RNA) where: Base-Base interactions energy: -490.627 where: short stacking energy: -219.170 Base-Backbone interact. energy: -0.980 local terms energy: -222.192941 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -677.962320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.962320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.962320 (E_RNA) where: Base-Base interactions energy: -461.080 where: short stacking energy: -200.573 Base-Backbone interact. energy: -0.583 local terms energy: -216.298903 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -55.951 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -501.100091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.100091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.100091 (E_RNA) where: Base-Base interactions energy: -300.884 where: short stacking energy: -144.333 Base-Backbone interact. energy: -1.346 local terms energy: -198.869358 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -495.141752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.141752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.141752 (E_RNA) where: Base-Base interactions energy: -308.608 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.679 local terms energy: -185.854285 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -452.860456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.860456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.860456 (E_RNA) where: Base-Base interactions energy: -272.740 where: short stacking energy: -122.762 Base-Backbone interact. energy: 0.627 local terms energy: -180.747774 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -32.189 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: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -324.453592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.453592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.453592 (E_RNA) where: Base-Base interactions energy: -178.570 where: short stacking energy: -97.933 Base-Backbone interact. energy: -1.125 local terms energy: -144.758490 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -313.996635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.996635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.996635 (E_RNA) where: Base-Base interactions energy: -168.737 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.481 local terms energy: -144.778759 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -11.231 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: 174 Temperature: 1.350000 Total energy: -212.300607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.300607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.300607 (E_RNA) where: Base-Base interactions energy: -92.762 where: short stacking energy: -67.733 Base-Backbone interact. energy: -1.240 local terms energy: -118.298438 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -750.104391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.104391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.104391 (E_RNA) where: Base-Base interactions energy: -501.860 where: short stacking energy: -225.651 Base-Backbone interact. energy: -0.633 local terms energy: -247.611763 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -738.801564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.801564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.801564 (E_RNA) where: Base-Base interactions energy: -507.431 where: short stacking energy: -220.458 Base-Backbone interact. energy: -1.192 local terms energy: -230.177807 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -64.105 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -688.568345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.568345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.568345 (E_RNA) where: Base-Base interactions energy: -470.221 where: short stacking energy: -212.315 Base-Backbone interact. energy: -1.002 local terms energy: -217.345141 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -687.726889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.726889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.726889 (E_RNA) where: Base-Base interactions energy: -476.513 where: short stacking energy: -196.225 Base-Backbone interact. energy: 0.633 local terms energy: -211.846558 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -442.121916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.121916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.121916 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -133.857 Base-Backbone interact. energy: 1.181 local terms energy: -175.731808 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -501.458323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.458323 (E_RNA) where: Base-Base interactions energy: -307.208 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.277 local terms energy: -193.973136 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -467.582516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.582516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.582516 (E_RNA) where: Base-Base interactions energy: -292.583 where: short stacking energy: -146.923 Base-Backbone interact. energy: 0.660 local terms energy: -175.659715 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -347.879004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.879004 (E_RNA) where: Base-Base interactions energy: -188.000 where: short stacking energy: -106.413 Base-Backbone interact. energy: -1.437 local terms energy: -158.441932 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -267.339772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.339772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.339772 (E_RNA) where: Base-Base interactions energy: -131.823 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.222 local terms energy: -135.294960 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -208.811057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.811057 (E_RNA) where: Base-Base interactions energy: -83.396 where: short stacking energy: -69.261 Base-Backbone interact. energy: -0.782 local terms energy: -124.632801 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -21.540 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -756.946562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.946562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.946562 (E_RNA) where: Base-Base interactions energy: -513.671 where: short stacking energy: -235.688 Base-Backbone interact. energy: -0.547 local terms energy: -242.728490 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -743.400074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.400074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.400074 (E_RNA) where: Base-Base interactions energy: -508.448 where: short stacking energy: -221.624 Base-Backbone interact. energy: -1.816 local terms energy: -233.135763 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -62.567 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -692.358767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.358767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.358767 (E_RNA) where: Base-Base interactions energy: -466.424 where: short stacking energy: -195.285 Base-Backbone interact. energy: 1.755 local terms energy: -227.689677 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -685.686501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.686501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.686501 (E_RNA) where: Base-Base interactions energy: -462.252 where: short stacking energy: -203.617 Base-Backbone interact. energy: -0.653 local terms energy: -222.780794 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -528.094277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094277 (E_RNA) where: Base-Base interactions energy: -336.932 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.881 local terms energy: -190.280826 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -449.876341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.876341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.876341 (E_RNA) where: Base-Base interactions energy: -281.404 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.038 local terms energy: -168.434296 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -30.924 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -442.594934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.594934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.594934 (E_RNA) where: Base-Base interactions energy: -276.950 where: short stacking energy: -126.198 Base-Backbone interact. energy: -0.072 local terms energy: -165.573181 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -320.775504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.775504 (E_RNA) where: Base-Base interactions energy: -170.744 where: short stacking energy: -97.736 Base-Backbone interact. energy: 3.524 local terms energy: -153.555499 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -15.990 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: 176 Temperature: 1.300000 Total energy: -221.430082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.430082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.430082 (E_RNA) where: Base-Base interactions energy: -71.166 where: short stacking energy: -57.457 Base-Backbone interact. energy: -1.683 local terms energy: -148.580842 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -253.857485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.857485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.857485 (E_RNA) where: Base-Base interactions energy: -130.558 where: short stacking energy: -66.977 Base-Backbone interact. energy: -1.097 local terms energy: -122.203178 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -732.582983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.582983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.582983 (E_RNA) where: Base-Base interactions energy: -490.564 where: short stacking energy: -216.173 Base-Backbone interact. energy: -0.696 local terms energy: -241.322602 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -62.360 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -736.467573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.467573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.467573 (E_RNA) where: Base-Base interactions energy: -497.221 where: short stacking energy: -223.945 Base-Backbone interact. energy: -0.372 local terms energy: -238.874276 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -673.468217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.468217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.468217 (E_RNA) where: Base-Base interactions energy: -463.000 where: short stacking energy: -191.429 Base-Backbone interact. energy: -2.044 local terms energy: -208.423581 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -675.311259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.311259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.311259 (E_RNA) where: Base-Base interactions energy: -456.767 where: short stacking energy: -200.689 Base-Backbone interact. energy: -0.298 local terms energy: -218.246689 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -526.342899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.342899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.342899 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.534 local terms energy: -201.069816 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -505.827548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.827548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827548 (E_RNA) where: Base-Base interactions energy: -323.347 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.832 local terms energy: -181.648189 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -430.562192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.562192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.562192 (E_RNA) where: Base-Base interactions energy: -261.342 where: short stacking energy: -119.141 Base-Backbone interact. energy: -0.703 local terms energy: -168.516902 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -28.683 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: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -339.818955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.818955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.818955 (E_RNA) where: Base-Base interactions energy: -189.049 where: short stacking energy: -96.090 Base-Backbone interact. energy: -0.938 local terms energy: -149.831682 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -212.821748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.821748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.821748 (E_RNA) where: Base-Base interactions energy: -86.534 where: short stacking energy: -66.065 Base-Backbone interact. energy: 2.283 local terms energy: -128.570315 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: 0.217 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -280.423681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.423681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.423681 (E_RNA) where: Base-Base interactions energy: -147.119 where: short stacking energy: -79.520 Base-Backbone interact. energy: 3.288 local terms energy: -136.592835 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -748.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.967503 (E_RNA) where: Base-Base interactions energy: -520.411 where: short stacking energy: -218.809 Base-Backbone interact. energy: -1.871 local terms energy: -226.685575 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -732.479233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.479233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.479233 (E_RNA) where: Base-Base interactions energy: -487.163 where: short stacking energy: -228.927 Base-Backbone interact. energy: -1.546 local terms energy: -243.769920 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -73.116 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -688.726657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.726657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.726657 (E_RNA) where: Base-Base interactions energy: -462.217 where: short stacking energy: -192.071 Base-Backbone interact. energy: -1.661 local terms energy: -224.848326 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -59.283 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -669.526097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.526097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.526097 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -198.155 Base-Backbone interact. energy: 0.073 local terms energy: -220.364860 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -60.532 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -573.135298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135298 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -154.964 Base-Backbone interact. energy: 0.437 local terms energy: -200.319668 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -523.931253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.931253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931253 (E_RNA) where: Base-Base interactions energy: -320.646 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.308 local terms energy: -202.976936 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -426.136676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.136676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.136676 (E_RNA) where: Base-Base interactions energy: -252.994 where: short stacking energy: -123.341 Base-Backbone interact. energy: -0.279 local terms energy: -172.864115 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -326.198863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.198863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.198863 (E_RNA) where: Base-Base interactions energy: -179.548 where: short stacking energy: -98.972 Base-Backbone interact. energy: 2.160 local terms energy: -148.810144 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -292.472167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.472167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.472167 (E_RNA) where: Base-Base interactions energy: -149.868 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.484 local terms energy: -142.120487 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -236.329882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.329882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.329882 (E_RNA) where: Base-Base interactions energy: -104.830 where: short stacking energy: -54.228 Base-Backbone interact. energy: -1.620 local terms energy: -129.879686 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -750.355225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.355225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.355225 (E_RNA) where: Base-Base interactions energy: -507.878 where: short stacking energy: -209.110 Base-Backbone interact. energy: -2.549 local terms energy: -239.928027 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -31.050 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -714.962601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.962601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.962601 (E_RNA) where: Base-Base interactions energy: -483.883 where: short stacking energy: -225.043 Base-Backbone interact. energy: -0.788 local terms energy: -230.291299 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -74.699 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -695.996184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.996184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.996184 (E_RNA) where: Base-Base interactions energy: -471.666 where: short stacking energy: -193.698 Base-Backbone interact. energy: 0.953 local terms energy: -225.282651 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -661.232629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.232629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.232629 (E_RNA) where: Base-Base interactions energy: -453.530 where: short stacking energy: -194.829 Base-Backbone interact. energy: 0.677 local terms energy: -208.380033 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -31.302 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -574.709520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709520 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -156.179 Base-Backbone interact. energy: 0.578 local terms energy: -191.479811 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -497.117083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.117083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.117083 (E_RNA) where: Base-Base interactions energy: -304.639 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.331 local terms energy: -192.147245 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -47.514 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -439.851226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.851226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.851226 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -134.614 Base-Backbone interact. energy: 0.810 local terms energy: -177.722813 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -335.158629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.158629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.158629 (E_RNA) where: Base-Base interactions energy: -177.125 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.841 local terms energy: -157.193026 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -32.931 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -254.229715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.229715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.229715 (E_RNA) where: Base-Base interactions energy: -119.111 where: short stacking energy: -76.268 Base-Backbone interact. energy: -0.000 local terms energy: -135.118134 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -254.013730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.013730 (E_RNA) where: Base-Base interactions energy: -119.698 where: short stacking energy: -50.777 Base-Backbone interact. energy: -2.515 local terms energy: -131.800838 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -740.547765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.547765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.547765 (E_RNA) where: Base-Base interactions energy: -501.094 where: short stacking energy: -209.687 Base-Backbone interact. energy: -1.084 local terms energy: -238.370447 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -719.680553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.680553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.680553 (E_RNA) where: Base-Base interactions energy: -472.099 where: short stacking energy: -220.812 Base-Backbone interact. energy: -0.764 local terms energy: -246.818020 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -705.125828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.125828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.125828 (E_RNA) where: Base-Base interactions energy: -481.071 where: short stacking energy: -188.850 Base-Backbone interact. energy: -1.132 local terms energy: -222.923121 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -680.456581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.456581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.456581 (E_RNA) where: Base-Base interactions energy: -477.233 where: short stacking energy: -213.553 Base-Backbone interact. energy: -0.716 local terms energy: -202.507777 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -58.524 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -591.550108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.550108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550108 (E_RNA) where: Base-Base interactions energy: -380.484 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.297 local terms energy: -210.769666 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -28.630 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -485.054737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.054737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.054737 (E_RNA) where: Base-Base interactions energy: -308.318 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.675 local terms energy: -176.062064 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -414.603667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.603667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.603667 (E_RNA) where: Base-Base interactions energy: -235.894 where: short stacking energy: -128.799 Base-Backbone interact. energy: -1.766 local terms energy: -176.944145 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -356.797266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.797266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.797266 (E_RNA) where: Base-Base interactions energy: -199.456 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.518 local terms energy: -156.823226 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -16.729 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -216.617817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.617817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.617817 (E_RNA) where: Base-Base interactions energy: -89.525 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.133 local terms energy: -126.959765 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -184.090863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.090863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.090863 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -58.093 Base-Backbone interact. energy: 0.516 local terms energy: -120.650312 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: 7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -738.124003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.124003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.124003 (E_RNA) where: Base-Base interactions energy: -498.185 where: short stacking energy: -213.049 Base-Backbone interact. energy: -2.061 local terms energy: -237.878338 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -734.056003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.056003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.056003 (E_RNA) where: Base-Base interactions energy: -503.181 where: short stacking energy: -210.563 Base-Backbone interact. energy: -0.871 local terms energy: -230.004019 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -706.348225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.348225 (E_RNA) where: Base-Base interactions energy: -477.044 where: short stacking energy: -209.388 Base-Backbone interact. energy: -0.516 local terms energy: -228.788243 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -28.484 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -687.448366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.448366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.448366 (E_RNA) where: Base-Base interactions energy: -468.196 where: short stacking energy: -207.146 Base-Backbone interact. energy: -0.672 local terms energy: -218.579992 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -60.887 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -591.634350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634350 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -174.307 Base-Backbone interact. energy: 0.214 local terms energy: -191.646585 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -485.551871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.551871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.551871 (E_RNA) where: Base-Base interactions energy: -301.227 where: short stacking energy: -149.957 Base-Backbone interact. energy: -1.823 local terms energy: -182.502482 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -507.406131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.406131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.406131 (E_RNA) where: Base-Base interactions energy: -311.763 where: short stacking energy: -162.395 Base-Backbone interact. energy: 0.535 local terms energy: -196.177702 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -358.517942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.517942 (E_RNA) where: Base-Base interactions energy: -216.103 where: short stacking energy: -100.663 Base-Backbone interact. energy: 1.759 local terms energy: -144.174476 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -204.455181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.455181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.455181 (E_RNA) where: Base-Base interactions energy: -91.267 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.597 local terms energy: -112.591595 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -20.291 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -243.769170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.769170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.769170 (E_RNA) where: Base-Base interactions energy: -114.895 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.306 local terms energy: -128.567971 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -10.696 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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -742.747859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.747859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.747859 (E_RNA) where: Base-Base interactions energy: -520.636 where: short stacking energy: -218.211 Base-Backbone interact. energy: 0.592 local terms energy: -222.703614 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -37.814 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: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -714.580802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.580802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.580802 (E_RNA) where: Base-Base interactions energy: -481.384 where: short stacking energy: -206.228 Base-Backbone interact. energy: -1.995 local terms energy: -231.201834 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -690.188930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.188930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.188930 (E_RNA) where: Base-Base interactions energy: -457.998 where: short stacking energy: -210.381 Base-Backbone interact. energy: -2.712 local terms energy: -229.479053 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -31.387 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -697.547343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.547343 (E_RNA) where: Base-Base interactions energy: -463.595 where: short stacking energy: -217.741 Base-Backbone interact. energy: -0.301 local terms energy: -233.650527 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -593.392999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.392999 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.578 local terms energy: -216.887970 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -449.380682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.380682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.380682 (E_RNA) where: Base-Base interactions energy: -282.053 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.762 local terms energy: -166.565939 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -32.062 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: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -461.557689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.557689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.557689 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -140.398 Base-Backbone interact. energy: -1.459 local terms energy: -179.920586 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -336.186986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.186986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.186986 (E_RNA) where: Base-Base interactions energy: -192.557 where: short stacking energy: -105.718 Base-Backbone interact. energy: -1.416 local terms energy: -142.214144 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -20.578 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -207.983254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.983254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.983254 (E_RNA) where: Base-Base interactions energy: -72.600 where: short stacking energy: -62.731 Base-Backbone interact. energy: -0.803 local terms energy: -134.580316 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: 7.559 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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -207.881047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.881047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.881047 (E_RNA) where: Base-Base interactions energy: -63.104 where: short stacking energy: -56.058 Base-Backbone interact. energy: 0.533 local terms energy: -145.309456 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -742.519183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.519183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.519183 (E_RNA) where: Base-Base interactions energy: -509.645 where: short stacking energy: -212.232 Base-Backbone interact. energy: 1.524 local terms energy: -234.398025 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -735.052431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.052431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.052431 (E_RNA) where: Base-Base interactions energy: -504.092 where: short stacking energy: -224.285 Base-Backbone interact. energy: -2.454 local terms energy: -228.506078 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -724.191515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.191515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.191515 (E_RNA) where: Base-Base interactions energy: -484.774 where: short stacking energy: -226.051 Base-Backbone interact. energy: -0.331 local terms energy: -239.086523 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -67.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -696.197420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.197420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.197420 (E_RNA) where: Base-Base interactions energy: -469.565 where: short stacking energy: -214.717 Base-Backbone interact. energy: 0.636 local terms energy: -227.267722 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -63.781 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -613.186012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.186012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.186012 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -174.767 Base-Backbone interact. energy: -1.919 local terms energy: -208.679156 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -475.397140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.397140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.397140 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.558 local terms energy: -206.210829 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -441.980424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.980424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.980424 (E_RNA) where: Base-Base interactions energy: -269.890 where: short stacking energy: -125.721 Base-Backbone interact. energy: -1.479 local terms energy: -170.612215 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -24.057 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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -354.870240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.870240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.870240 (E_RNA) where: Base-Base interactions energy: -206.130 where: short stacking energy: -103.735 Base-Backbone interact. energy: -0.155 local terms energy: -148.584895 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -200.927432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.927432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.927432 (E_RNA) where: Base-Base interactions energy: -83.171 where: short stacking energy: -66.720 Base-Backbone interact. energy: -0.659 local terms energy: -117.097480 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: 5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -197.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.632748 (E_RNA) where: Base-Base interactions energy: -68.022 where: short stacking energy: -57.903 Base-Backbone interact. energy: -0.412 local terms energy: -129.199535 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -746.556186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.556186 (E_RNA) where: Base-Base interactions energy: -508.868 where: short stacking energy: -218.289 Base-Backbone interact. energy: -1.761 local terms energy: -235.927403 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -732.221859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.221859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.221859 (E_RNA) where: Base-Base interactions energy: -509.414 where: short stacking energy: -216.404 Base-Backbone interact. energy: 1.398 local terms energy: -224.206301 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -687.009047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.009047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.009047 (E_RNA) where: Base-Base interactions energy: -460.450 where: short stacking energy: -191.444 Base-Backbone interact. energy: -1.102 local terms energy: -225.457150 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -647.939103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.939103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.939103 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -198.633 Base-Backbone interact. energy: -0.065 local terms energy: -208.862040 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -57.606 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -608.146858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.146858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.146858 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -182.833 Base-Backbone interact. energy: -0.462 local terms energy: -202.193608 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -469.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349223 (E_RNA) where: Base-Base interactions energy: -299.119 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.728 local terms energy: -169.502573 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -415.853455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.853455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.853455 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -123.333 Base-Backbone interact. energy: -1.245 local terms energy: -158.669603 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -364.168756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.168756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.168756 (E_RNA) where: Base-Base interactions energy: -193.047 where: short stacking energy: -114.612 Base-Backbone interact. energy: -1.334 local terms energy: -169.787251 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -209.699560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.699560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.699560 (E_RNA) where: Base-Base interactions energy: -73.561 where: short stacking energy: -56.801 Base-Backbone interact. energy: 1.161 local terms energy: -137.299467 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -201.779157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.779157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.779157 (E_RNA) where: Base-Base interactions energy: -82.697 where: short stacking energy: -68.104 Base-Backbone interact. energy: 1.347 local terms energy: -120.429239 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: 5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -728.495457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.495457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.495457 (E_RNA) where: Base-Base interactions energy: -511.125 where: short stacking energy: -210.208 Base-Backbone interact. energy: -0.630 local terms energy: -216.740424 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -753.991943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.991943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.991943 (E_RNA) where: Base-Base interactions energy: -504.637 where: short stacking energy: -222.547 Base-Backbone interact. energy: -0.581 local terms energy: -248.773630 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -67.654 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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -695.542179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.542179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.542179 (E_RNA) where: Base-Base interactions energy: -473.653 where: short stacking energy: -221.287 Base-Backbone interact. energy: -0.801 local terms energy: -221.088345 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -608.827927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.827927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827927 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.878 local terms energy: -191.361916 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -49.530 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: 185 Temperature: 1.100000 Total energy: -621.756738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.756738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.756738 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.208 local terms energy: -213.005863 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -58.141 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: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -486.498617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.498617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.498617 (E_RNA) where: Base-Base interactions energy: -300.032 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.763 local terms energy: -185.703397 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -413.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.537303 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.730 local terms energy: -156.803261 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -340.390347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.390347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.390347 (E_RNA) where: Base-Base interactions energy: -202.070 where: short stacking energy: -109.563 Base-Backbone interact. energy: 0.182 local terms energy: -138.503054 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -218.404279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.404279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.404279 (E_RNA) where: Base-Base interactions energy: -69.463 where: short stacking energy: -56.419 Base-Backbone interact. energy: -0.964 local terms energy: -147.977721 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -255.313569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.313569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.313569 (E_RNA) where: Base-Base interactions energy: -129.702 where: short stacking energy: -85.519 Base-Backbone interact. energy: -0.681 local terms energy: -124.929737 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -758.445200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.445200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.445200 (E_RNA) where: Base-Base interactions energy: -513.034 where: short stacking energy: -230.904 Base-Backbone interact. energy: -1.287 local terms energy: -244.124104 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -66.864 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: 186 Temperature: 0.950000 Total energy: -694.509461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.509461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.509461 (E_RNA) where: Base-Base interactions energy: -469.329 where: short stacking energy: -196.181 Base-Backbone interact. energy: -2.205 local terms energy: -222.975569 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -691.440859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.440859 (E_RNA) where: Base-Base interactions energy: -464.590 where: short stacking energy: -201.113 Base-Backbone interact. energy: -1.040 local terms energy: -225.810831 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -607.268563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.268563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268563 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.523 local terms energy: -201.217208 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -613.888667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.888667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.888667 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -182.569 Base-Backbone interact. energy: 0.758 local terms energy: -204.277990 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -24.181 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -465.755560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.755560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.755560 (E_RNA) where: Base-Base interactions energy: -279.450 where: short stacking energy: -135.664 Base-Backbone interact. energy: 2.058 local terms energy: -188.363333 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -30.537 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -403.943666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.943666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.943666 (E_RNA) where: Base-Base interactions energy: -227.998 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.628 local terms energy: -175.317558 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -29.570 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -341.957605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.957605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.957605 (E_RNA) where: Base-Base interactions energy: -190.944 where: short stacking energy: -105.645 Base-Backbone interact. energy: -1.837 local terms energy: -149.176026 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -272.935120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.935120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.935120 (E_RNA) where: Base-Base interactions energy: -148.304 where: short stacking energy: -88.442 Base-Backbone interact. energy: 1.895 local terms energy: -126.526442 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -3.154 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -196.469479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.469479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.469479 (E_RNA) where: Base-Base interactions energy: -72.386 where: short stacking energy: -63.160 Base-Backbone interact. energy: 0.091 local terms energy: -124.174532 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -4.068 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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -761.131318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.131318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.131318 (E_RNA) where: Base-Base interactions energy: -525.116 where: short stacking energy: -232.388 Base-Backbone interact. energy: -0.329 local terms energy: -235.686082 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -69.434 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -698.500357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.500357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.500357 (E_RNA) where: Base-Base interactions energy: -484.802 where: short stacking energy: -203.752 Base-Backbone interact. energy: -0.615 local terms energy: -213.083086 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -711.687689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.687689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.687689 (E_RNA) where: Base-Base interactions energy: -489.067 where: short stacking energy: -216.859 Base-Backbone interact. energy: -2.249 local terms energy: -220.371860 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -619.394520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.394520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394520 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -189.204 Base-Backbone interact. energy: 0.253 local terms energy: -215.485112 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -595.658106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658106 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.367 local terms energy: -187.379288 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -455.097428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.097428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.097428 (E_RNA) where: Base-Base interactions energy: -267.889 where: short stacking energy: -138.199 Base-Backbone interact. energy: 1.907 local terms energy: -189.115403 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -32.253 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -421.948190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.948190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.948190 (E_RNA) where: Base-Base interactions energy: -272.095 where: short stacking energy: -115.898 Base-Backbone interact. energy: 1.617 local terms energy: -151.469497 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -342.003687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.003687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.003687 (E_RNA) where: Base-Base interactions energy: -182.442 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.436 local terms energy: -159.126116 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -10.400 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -321.828887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.828887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.828887 (E_RNA) where: Base-Base interactions energy: -178.244 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.400 local terms energy: -143.185312 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -14.632 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: 187 Temperature: 1.350000 Total energy: -186.045297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.045297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.045297 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -62.786 Base-Backbone interact. energy: -1.541 local terms energy: -119.583264 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: 5.373 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: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -748.038036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.038036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.038036 (E_RNA) where: Base-Base interactions energy: -507.562 where: short stacking energy: -227.124 Base-Backbone interact. energy: -0.793 local terms energy: -239.683712 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -58.882 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -731.808190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.808190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.808190 (E_RNA) where: Base-Base interactions energy: -506.843 where: short stacking energy: -209.309 Base-Backbone interact. energy: -0.748 local terms energy: -224.217309 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -690.388329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.388329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.388329 (E_RNA) where: Base-Base interactions energy: -474.214 where: short stacking energy: -212.486 Base-Backbone interact. energy: -1.490 local terms energy: -214.683979 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -633.131579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.131579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.131579 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -217.850 Base-Backbone interact. energy: -0.025 local terms energy: -211.731586 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -643.208196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.208196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.208196 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -185.289 Base-Backbone interact. energy: -1.070 local terms energy: -207.111184 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -50.881 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -452.065171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.065171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.065171 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.312 local terms energy: -188.067731 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -347.945002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.945002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.945002 (E_RNA) where: Base-Base interactions energy: -186.171 where: short stacking energy: -108.357 Base-Backbone interact. energy: -2.565 local terms energy: -159.209013 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -396.940123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.940123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.940123 (E_RNA) where: Base-Base interactions energy: -239.684 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.116 local terms energy: -157.140498 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -199.858007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.858007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.858007 (E_RNA) where: Base-Base interactions energy: -71.453 where: short stacking energy: -60.202 Base-Backbone interact. energy: 4.796 local terms energy: -133.200275 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -21.211 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -311.586601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.586601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.586601 (E_RNA) where: Base-Base interactions energy: -168.094 where: short stacking energy: -73.552 Base-Backbone interact. energy: -0.768 local terms energy: -142.725132 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -11.022 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: 189 Temperature: 0.900000 Total energy: -760.532484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.532484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.532484 (E_RNA) where: Base-Base interactions energy: -517.840 where: short stacking energy: -226.937 Base-Backbone interact. energy: -1.272 local terms energy: -241.419749 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -64.499 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -713.038556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.038556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.038556 (E_RNA) where: Base-Base interactions energy: -485.598 where: short stacking energy: -218.352 Base-Backbone interact. energy: -0.805 local terms energy: -226.635383 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -688.982221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.982221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.982221 (E_RNA) where: Base-Base interactions energy: -490.679 where: short stacking energy: -212.058 Base-Backbone interact. energy: -1.776 local terms energy: -196.526952 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -53.652 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: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -662.075603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.075603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.075603 (E_RNA) where: Base-Base interactions energy: -458.456 where: short stacking energy: -188.609 Base-Backbone interact. energy: -0.429 local terms energy: -203.190144 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -618.986132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.986132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.986132 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -210.090 Base-Backbone interact. energy: -0.004 local terms energy: -187.997464 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -450.584687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.584687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.584687 (E_RNA) where: Base-Base interactions energy: -268.520 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.241 local terms energy: -181.822729 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -327.821116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.821116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.821116 (E_RNA) where: Base-Base interactions energy: -163.252 where: short stacking energy: -85.605 Base-Backbone interact. energy: 2.825 local terms energy: -167.394171 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -411.571736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.571736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.571736 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -116.804 Base-Backbone interact. energy: 1.708 local terms energy: -169.700860 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -200.108339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.108339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.108339 (E_RNA) where: Base-Base interactions energy: -83.019 where: short stacking energy: -69.069 Base-Backbone interact. energy: -1.131 local terms energy: -115.958909 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: 3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -307.902355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.902355 (E_RNA) where: Base-Base interactions energy: -175.968 where: short stacking energy: -93.830 Base-Backbone interact. energy: 1.761 local terms energy: -133.695292 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -8.924 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: 190 Temperature: 0.900000 Total energy: -757.681518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.681518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.681518 (E_RNA) where: Base-Base interactions energy: -525.574 where: short stacking energy: -227.329 Base-Backbone interact. energy: -2.006 local terms energy: -230.102267 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -715.815969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.815969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.815969 (E_RNA) where: Base-Base interactions energy: -487.942 where: short stacking energy: -226.835 Base-Backbone interact. energy: -3.115 local terms energy: -224.758749 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -714.335471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.335471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.335471 (E_RNA) where: Base-Base interactions energy: -495.865 where: short stacking energy: -201.118 Base-Backbone interact. energy: -0.220 local terms energy: -218.250231 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -656.244639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.244639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.244639 (E_RNA) where: Base-Base interactions energy: -451.996 where: short stacking energy: -190.620 Base-Backbone interact. energy: -1.030 local terms energy: -203.218045 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -630.024174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.024174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.024174 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -198.469 Base-Backbone interact. energy: -0.695 local terms energy: -209.882923 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -55.970 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -460.913527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.913527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.913527 (E_RNA) where: Base-Base interactions energy: -282.750 where: short stacking energy: -128.849 Base-Backbone interact. energy: -2.133 local terms energy: -176.030261 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -403.768924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.768924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.768924 (E_RNA) where: Base-Base interactions energy: -251.761 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.528 local terms energy: -151.480205 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -295.468316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.468316 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -89.377 Base-Backbone interact. energy: -0.067 local terms energy: -153.741826 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -16.478 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: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -324.418526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.418526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.418526 (E_RNA) where: Base-Base interactions energy: -178.703 where: short stacking energy: -102.560 Base-Backbone interact. energy: 3.000 local terms energy: -148.715516 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -217.961769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.961769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.961769 (E_RNA) where: Base-Base interactions energy: -80.163 where: short stacking energy: -70.184 Base-Backbone interact. energy: 1.182 local terms energy: -138.980687 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -7.823 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: 191 Temperature: 0.900000 Total energy: -755.187531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.187531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.187531 (E_RNA) where: Base-Base interactions energy: -520.031 where: short stacking energy: -208.352 Base-Backbone interact. energy: -1.080 local terms energy: -234.075838 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -64.948 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -721.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.472752 (E_RNA) where: Base-Base interactions energy: -490.580 where: short stacking energy: -228.121 Base-Backbone interact. energy: -1.366 local terms energy: -229.526537 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -708.658613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.658613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.658613 (E_RNA) where: Base-Base interactions energy: -491.604 where: short stacking energy: -203.690 Base-Backbone interact. energy: -2.132 local terms energy: -214.922587 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -665.951420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.951420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.951420 (E_RNA) where: Base-Base interactions energy: -460.356 where: short stacking energy: -198.206 Base-Backbone interact. energy: -0.378 local terms energy: -205.216853 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -606.547316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.547316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.547316 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -181.948 Base-Backbone interact. energy: 0.530 local terms energy: -204.212365 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -438.863038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.863038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.863038 (E_RNA) where: Base-Base interactions energy: -265.104 where: short stacking energy: -142.495 Base-Backbone interact. energy: 0.918 local terms energy: -174.677275 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -447.934514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.934514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.934514 (E_RNA) where: Base-Base interactions energy: -271.795 where: short stacking energy: -138.070 Base-Backbone interact. energy: -0.481 local terms energy: -175.658346 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -339.929746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.929746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.929746 (E_RNA) where: Base-Base interactions energy: -180.575 where: short stacking energy: -113.370 Base-Backbone interact. energy: 1.059 local terms energy: -160.414088 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -299.138758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.138758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.138758 (E_RNA) where: Base-Base interactions energy: -162.638 where: short stacking energy: -93.082 Base-Backbone interact. energy: 0.397 local terms energy: -136.897641 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -211.749530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.749530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.749530 (E_RNA) where: Base-Base interactions energy: -110.516 where: short stacking energy: -66.981 Base-Backbone interact. energy: -1.222 local terms energy: -100.012301 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -1.768 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -764.475513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.475513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.475513 (E_RNA) where: Base-Base interactions energy: -522.134 where: short stacking energy: -221.149 Base-Backbone interact. energy: -1.369 local terms energy: -240.972562 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -723.679524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.679524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.679524 (E_RNA) where: Base-Base interactions energy: -488.096 where: short stacking energy: -224.338 Base-Backbone interact. energy: -1.837 local terms energy: -233.745749 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -34.220 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -691.557593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.557593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.557593 (E_RNA) where: Base-Base interactions energy: -476.215 where: short stacking energy: -191.785 Base-Backbone interact. energy: -0.917 local terms energy: -214.426004 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -692.918311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.918311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.918311 (E_RNA) where: Base-Base interactions energy: -474.724 where: short stacking energy: -201.028 Base-Backbone interact. energy: -0.867 local terms energy: -217.328050 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -636.092607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.092607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.092607 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -204.006 Base-Backbone interact. energy: -0.201 local terms energy: -223.644071 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -64.700 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: 192 Temperature: 1.150000 Total energy: -424.663438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.663438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.663438 (E_RNA) where: Base-Base interactions energy: -253.925 where: short stacking energy: -127.288 Base-Backbone interact. energy: -1.357 local terms energy: -169.381236 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -438.927588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.927588 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -132.300 Base-Backbone interact. energy: -0.034 local terms energy: -187.281118 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -313.283696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.283696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.283696 (E_RNA) where: Base-Base interactions energy: -165.435 where: short stacking energy: -88.704 Base-Backbone interact. energy: -2.606 local terms energy: -145.242678 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -334.564586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.564586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.564586 (E_RNA) where: Base-Base interactions energy: -193.867 where: short stacking energy: -95.357 Base-Backbone interact. energy: -1.291 local terms energy: -139.406682 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -199.741382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.741382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.741382 (E_RNA) where: Base-Base interactions energy: -74.898 where: short stacking energy: -71.450 Base-Backbone interact. energy: -0.039 local terms energy: -124.803937 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -766.772850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.772850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.772850 (E_RNA) where: Base-Base interactions energy: -534.396 where: short stacking energy: -226.144 Base-Backbone interact. energy: -0.352 local terms energy: -232.024278 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -66.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -729.391649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.391649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.391649 (E_RNA) where: Base-Base interactions energy: -501.617 where: short stacking energy: -227.956 Base-Backbone interact. energy: -0.285 local terms energy: -227.489560 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -707.133086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.133086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.133086 (E_RNA) where: Base-Base interactions energy: -486.063 where: short stacking energy: -201.524 Base-Backbone interact. energy: 0.752 local terms energy: -221.822518 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -57.278 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -685.122382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.122382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.122382 (E_RNA) where: Base-Base interactions energy: -467.980 where: short stacking energy: -204.353 Base-Backbone interact. energy: -0.954 local terms energy: -216.188995 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -63.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -613.371439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.371439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.371439 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -175.808 Base-Backbone interact. energy: -1.219 local terms energy: -210.958746 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -428.888282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.888282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.888282 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -112.624 Base-Backbone interact. energy: -1.446 local terms energy: -167.398186 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -22.601 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -443.400872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.400872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.400872 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -147.749 Base-Backbone interact. energy: 3.541 local terms energy: -163.131205 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -291.981136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.981136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.981136 (E_RNA) where: Base-Base interactions energy: -144.787 where: short stacking energy: -86.674 Base-Backbone interact. energy: -0.645 local terms energy: -146.548608 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -10.404 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -275.482300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.482300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.482300 (E_RNA) where: Base-Base interactions energy: -147.055 where: short stacking energy: -85.213 Base-Backbone interact. energy: -1.683 local terms energy: -126.744433 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -197.133550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.133550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.133550 (E_RNA) where: Base-Base interactions energy: -76.355 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.793 local terms energy: -119.985386 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: 4.014 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: 194 Temperature: 0.900000 Total energy: -758.411845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.411845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.411845 (E_RNA) where: Base-Base interactions energy: -519.630 where: short stacking energy: -216.674 Base-Backbone interact. energy: -0.998 local terms energy: -237.783136 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -705.977698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.977698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.977698 (E_RNA) where: Base-Base interactions energy: -473.649 where: short stacking energy: -207.473 Base-Backbone interact. energy: -2.130 local terms energy: -230.198260 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -714.636344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.636344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.636344 (E_RNA) where: Base-Base interactions energy: -489.543 where: short stacking energy: -204.204 Base-Backbone interact. energy: -2.571 local terms energy: -222.522343 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -56.841 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -684.403188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.403188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.403188 (E_RNA) where: Base-Base interactions energy: -475.444 where: short stacking energy: -188.736 Base-Backbone interact. energy: -0.329 local terms energy: -208.629322 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -61.033 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -595.622359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622359 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -173.171 Base-Backbone interact. energy: 0.122 local terms energy: -200.695241 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -465.784384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.784384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.784384 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -137.537 Base-Backbone interact. energy: 2.471 local terms energy: -178.712664 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -29.758 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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -443.756786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.756786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.756786 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.420 local terms energy: -179.189207 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -301.062475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.062475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.062475 (E_RNA) where: Base-Base interactions energy: -170.468 where: short stacking energy: -85.908 Base-Backbone interact. energy: 0.692 local terms energy: -131.286019 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -298.295386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.295386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.295386 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -102.226 Base-Backbone interact. energy: -2.024 local terms energy: -144.633518 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -198.959418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.959418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.959418 (E_RNA) where: Base-Base interactions energy: -75.982 where: short stacking energy: -66.083 Base-Backbone interact. energy: 0.619 local terms energy: -123.596268 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.419 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -748.973605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.973605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.973605 (E_RNA) where: Base-Base interactions energy: -518.122 where: short stacking energy: -232.325 Base-Backbone interact. energy: -0.866 local terms energy: -229.985081 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -70.245 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -724.820942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.820942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.820942 (E_RNA) where: Base-Base interactions energy: -479.016 where: short stacking energy: -211.106 Base-Backbone interact. energy: 0.339 local terms energy: -246.144710 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -688.875975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.875975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.875975 (E_RNA) where: Base-Base interactions energy: -472.732 where: short stacking energy: -206.290 Base-Backbone interact. energy: 0.579 local terms energy: -216.722827 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -682.759212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.759212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.759212 (E_RNA) where: Base-Base interactions energy: -472.349 where: short stacking energy: -188.554 Base-Backbone interact. energy: -0.442 local terms energy: -209.967930 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -582.381950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381950 (E_RNA) where: Base-Base interactions energy: -378.147 where: short stacking energy: -183.842 Base-Backbone interact. energy: -1.282 local terms energy: -202.952218 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -497.816479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.816479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.816479 (E_RNA) where: Base-Base interactions energy: -320.811 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.649 local terms energy: -176.356479 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -400.289266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.289266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.289266 (E_RNA) where: Base-Base interactions energy: -237.508 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.382 local terms energy: -162.399683 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -344.790662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.790662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.790662 (E_RNA) where: Base-Base interactions energy: -189.632 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.915 local terms energy: -154.243928 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -11.598 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -305.233728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.233728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.233728 (E_RNA) where: Base-Base interactions energy: -164.895 where: short stacking energy: -100.004 Base-Backbone interact. energy: 0.760 local terms energy: -141.098790 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -184.771240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.771240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.771240 (E_RNA) where: Base-Base interactions energy: -61.340 where: short stacking energy: -47.941 Base-Backbone interact. energy: -0.899 local terms energy: -122.532810 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: 10.032 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: 196 Temperature: 0.900000 Total energy: -760.057790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.057790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.057790 (E_RNA) where: Base-Base interactions energy: -527.805 where: short stacking energy: -219.533 Base-Backbone interact. energy: -0.598 local terms energy: -231.654771 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -63.113 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: 196 Temperature: 0.950000 Total energy: -736.406244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.406244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.406244 (E_RNA) where: Base-Base interactions energy: -512.999 where: short stacking energy: -202.835 Base-Backbone interact. energy: -1.685 local terms energy: -221.722649 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -697.207538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.207538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.207538 (E_RNA) where: Base-Base interactions energy: -464.203 where: short stacking energy: -211.339 Base-Backbone interact. energy: -3.051 local terms energy: -229.953716 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -39.206 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: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -671.329638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.329638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.329638 (E_RNA) where: Base-Base interactions energy: -461.329 where: short stacking energy: -207.856 Base-Backbone interact. energy: -0.775 local terms energy: -209.226167 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -58.673 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -589.131364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131364 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.886 local terms energy: -200.477743 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -472.769436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.769436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.769436 (E_RNA) where: Base-Base interactions energy: -288.578 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.910 local terms energy: -183.281546 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -425.212661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.212661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.212661 (E_RNA) where: Base-Base interactions energy: -245.135 where: short stacking energy: -121.883 Base-Backbone interact. energy: -1.740 local terms energy: -178.337693 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -336.609658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.609658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.609658 (E_RNA) where: Base-Base interactions energy: -190.527 where: short stacking energy: -100.065 Base-Backbone interact. energy: -1.927 local terms energy: -144.155464 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -12.893 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: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -272.590046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.590046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.590046 (E_RNA) where: Base-Base interactions energy: -133.295 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.771 local terms energy: -138.524389 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -13.562 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -185.069179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.069179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.069179 (E_RNA) where: Base-Base interactions energy: -70.009 where: short stacking energy: -59.428 Base-Backbone interact. energy: 1.831 local terms energy: -116.891235 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -22.560 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: 197 Temperature: 0.900000 Total energy: -766.331739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.331739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.331739 (E_RNA) where: Base-Base interactions energy: -524.914 where: short stacking energy: -223.405 Base-Backbone interact. energy: -1.729 local terms energy: -239.689487 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -738.284995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.284995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.284995 (E_RNA) where: Base-Base interactions energy: -514.571 where: short stacking energy: -209.392 Base-Backbone interact. energy: -1.169 local terms energy: -222.544358 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -708.846228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.846228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.846228 (E_RNA) where: Base-Base interactions energy: -476.164 where: short stacking energy: -213.691 Base-Backbone interact. energy: -0.573 local terms energy: -232.109199 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -62.603 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -673.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.201936 (E_RNA) where: Base-Base interactions energy: -458.308 where: short stacking energy: -191.256 Base-Backbone interact. energy: -0.327 local terms energy: -214.567173 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -601.529909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529909 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -168.157 Base-Backbone interact. energy: -1.235 local terms energy: -198.862642 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -43.976 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -462.820268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.820268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.820268 (E_RNA) where: Base-Base interactions energy: -273.347 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.462 local terms energy: -189.011289 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -37.578 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -432.843968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.843968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.843968 (E_RNA) where: Base-Base interactions energy: -259.727 where: short stacking energy: -131.991 Base-Backbone interact. energy: 0.849 local terms energy: -173.965773 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -348.719959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.719959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.719959 (E_RNA) where: Base-Base interactions energy: -186.426 where: short stacking energy: -91.311 Base-Backbone interact. energy: 0.348 local terms energy: -162.641809 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -294.364223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.364223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.364223 (E_RNA) where: Base-Base interactions energy: -155.405 where: short stacking energy: -84.820 Base-Backbone interact. energy: -1.107 local terms energy: -137.852363 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -182.014250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.014250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.014250 (E_RNA) where: Base-Base interactions energy: -69.167 where: short stacking energy: -51.625 Base-Backbone interact. energy: 0.384 local terms energy: -113.231078 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: 8.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -754.489436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.489436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.489436 (E_RNA) where: Base-Base interactions energy: -513.075 where: short stacking energy: -223.128 Base-Backbone interact. energy: 0.098 local terms energy: -241.511991 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -62.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -729.883275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.883275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.883275 (E_RNA) where: Base-Base interactions energy: -507.237 where: short stacking energy: -194.336 Base-Backbone interact. energy: -1.343 local terms energy: -221.304003 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -57.275 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: 198 Temperature: 1.000000 Total energy: -701.333197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.333197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.333197 (E_RNA) where: Base-Base interactions energy: -482.809 where: short stacking energy: -203.357 Base-Backbone interact. energy: -1.345 local terms energy: -217.179175 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -643.015681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.015681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.015681 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -189.846 Base-Backbone interact. energy: 0.123 local terms energy: -219.576766 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -606.426437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426437 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -176.647 Base-Backbone interact. energy: 0.682 local terms energy: -189.782866 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -479.048170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.048170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.048170 (E_RNA) where: Base-Base interactions energy: -285.959 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.323 local terms energy: -192.765631 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -470.391889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.391889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.391889 (E_RNA) where: Base-Base interactions energy: -293.472 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.688 local terms energy: -176.232297 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -330.120276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.120276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.120276 (E_RNA) where: Base-Base interactions energy: -189.667 where: short stacking energy: -80.458 Base-Backbone interact. energy: 3.137 local terms energy: -143.590162 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -22.341 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -288.858879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.858879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.858879 (E_RNA) where: Base-Base interactions energy: -157.833 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.627 local terms energy: -130.398368 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -11.154 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -209.748541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.748541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.748541 (E_RNA) where: Base-Base interactions energy: -67.055 where: short stacking energy: -62.896 Base-Backbone interact. energy: 1.707 local terms energy: -144.400442 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -752.998542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.998542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.998542 (E_RNA) where: Base-Base interactions energy: -509.188 where: short stacking energy: -222.603 Base-Backbone interact. energy: -1.223 local terms energy: -242.587537 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -727.311061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.311061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.311061 (E_RNA) where: Base-Base interactions energy: -505.025 where: short stacking energy: -219.222 Base-Backbone interact. energy: -0.330 local terms energy: -221.956148 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -720.030402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.030402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.030402 (E_RNA) where: Base-Base interactions energy: -503.978 where: short stacking energy: -199.090 Base-Backbone interact. energy: -1.073 local terms energy: -214.978987 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -29.397 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -630.743455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.743455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.743455 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -190.694 Base-Backbone interact. energy: -0.799 local terms energy: -203.695524 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -53.401 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -604.584779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.584779 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.271 local terms energy: -200.019155 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -498.208712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.208712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208712 (E_RNA) where: Base-Base interactions energy: -311.631 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.328 local terms energy: -186.249771 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -437.696971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.696971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.696971 (E_RNA) where: Base-Base interactions energy: -265.915 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.816 local terms energy: -170.966211 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -352.428088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.428088 (E_RNA) where: Base-Base interactions energy: -204.428 where: short stacking energy: -109.880 Base-Backbone interact. energy: 0.110 local terms energy: -148.109897 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -280.290242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.290242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.290242 (E_RNA) where: Base-Base interactions energy: -149.788 where: short stacking energy: -81.803 Base-Backbone interact. energy: -0.375 local terms energy: -130.127945 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -193.440132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.440132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.440132 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -66.489 Base-Backbone interact. energy: -0.412 local terms energy: -125.193988 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -14.482 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: 200 Temperature: 0.900000 Total energy: -767.942149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.942149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.942149 (E_RNA) where: Base-Base interactions energy: -529.393 where: short stacking energy: -240.605 Base-Backbone interact. energy: -0.256 local terms energy: -238.293769 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -720.484539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.484539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.484539 (E_RNA) where: Base-Base interactions energy: -482.424 where: short stacking energy: -222.069 Base-Backbone interact. energy: -1.916 local terms energy: -236.144193 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -66.620 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -726.764251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.764251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.764251 (E_RNA) where: Base-Base interactions energy: -510.260 where: short stacking energy: -205.612 Base-Backbone interact. energy: 0.889 local terms energy: -217.393462 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -648.343923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.343923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.343923 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -181.649 Base-Backbone interact. energy: -0.577 local terms energy: -212.649496 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -634.031999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.031999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.031999 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.317 local terms energy: -223.103760 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -504.485641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.485641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485641 (E_RNA) where: Base-Base interactions energy: -311.043 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.363 local terms energy: -193.079742 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -426.641705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.641705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.641705 (E_RNA) where: Base-Base interactions energy: -251.423 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.984 local terms energy: -174.235222 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -26.258 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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -382.446686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.446686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.446686 (E_RNA) where: Base-Base interactions energy: -226.541 where: short stacking energy: -111.047 Base-Backbone interact. energy: -1.306 local terms energy: -154.599763 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -19.956 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: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -292.419569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.419569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.419569 (E_RNA) where: Base-Base interactions energy: -154.576 where: short stacking energy: -58.623 Base-Backbone interact. energy: -1.514 local terms energy: -136.329684 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -204.995508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.995508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.995508 (E_RNA) where: Base-Base interactions energy: -84.337 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.452 local terms energy: -120.206793 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -762.936669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.936669 (E_RNA) where: Base-Base interactions energy: -532.029 where: short stacking energy: -234.594 Base-Backbone interact. energy: 0.148 local terms energy: -231.055147 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -718.101397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.101397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.101397 (E_RNA) where: Base-Base interactions energy: -483.927 where: short stacking energy: -211.610 Base-Backbone interact. energy: -0.529 local terms energy: -233.645337 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -701.757189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.757189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.757189 (E_RNA) where: Base-Base interactions energy: -486.703 where: short stacking energy: -201.961 Base-Backbone interact. energy: -2.391 local terms energy: -212.663277 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -634.317955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.317955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.317955 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -183.799 Base-Backbone interact. energy: -1.181 local terms energy: -223.353003 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -627.388936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.388936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.388936 (E_RNA) where: Base-Base interactions energy: -410.534 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.930 local terms energy: -215.924929 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -58.062 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -502.790996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.790996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.790996 (E_RNA) where: Base-Base interactions energy: -307.653 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.462 local terms energy: -194.676508 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -459.275933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.275933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.275933 (E_RNA) where: Base-Base interactions energy: -309.143 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.116 local terms energy: -150.017187 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -344.079690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.079690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.079690 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.614 local terms energy: -164.769881 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -328.911012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.911012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.911012 (E_RNA) where: Base-Base interactions energy: -188.824 where: short stacking energy: -97.812 Base-Backbone interact. energy: -0.547 local terms energy: -139.539595 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -201.014131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.014131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.014131 (E_RNA) where: Base-Base interactions energy: -74.548 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.432 local terms energy: -126.034974 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -768.431143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.431143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.431143 (E_RNA) where: Base-Base interactions energy: -521.978 where: short stacking energy: -234.607 Base-Backbone interact. energy: -0.167 local terms energy: -246.285827 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -727.184124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.184124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.184124 (E_RNA) where: Base-Base interactions energy: -475.800 where: short stacking energy: -212.622 Base-Backbone interact. energy: -0.366 local terms energy: -251.017628 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -663.062758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.062758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.062758 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -203.596 Base-Backbone interact. energy: -0.309 local terms energy: -221.433141 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -63.223 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -689.721895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.721895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.721895 (E_RNA) where: Base-Base interactions energy: -470.588 where: short stacking energy: -201.865 Base-Backbone interact. energy: -0.854 local terms energy: -218.280184 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -59.731 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -635.526729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.526729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.526729 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -187.526 Base-Backbone interact. energy: 0.148 local terms energy: -208.160938 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -504.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.361576 (E_RNA) where: Base-Base interactions energy: -304.351 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.253 local terms energy: -199.758014 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -26.251 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: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -420.450925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.450925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.450925 (E_RNA) where: Base-Base interactions energy: -252.411 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.083 local terms energy: -167.956250 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -418.261221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.261221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.261221 (E_RNA) where: Base-Base interactions energy: -270.532 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.947 local terms energy: -146.782768 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -306.077637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.077637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.077637 (E_RNA) where: Base-Base interactions energy: -165.822 where: short stacking energy: -93.604 Base-Backbone interact. energy: -0.652 local terms energy: -139.603454 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -211.545012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.545012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.545012 (E_RNA) where: Base-Base interactions energy: -82.721 where: short stacking energy: -83.184 Base-Backbone interact. energy: 0.984 local terms energy: -129.808298 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -762.481473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.481473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.481473 (E_RNA) where: Base-Base interactions energy: -520.609 where: short stacking energy: -228.179 Base-Backbone interact. energy: -0.798 local terms energy: -241.074175 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -720.459780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.459780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.459780 (E_RNA) where: Base-Base interactions energy: -487.405 where: short stacking energy: -210.816 Base-Backbone interact. energy: 0.716 local terms energy: -233.771096 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -711.379604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.379604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.379604 (E_RNA) where: Base-Base interactions energy: -479.323 where: short stacking energy: -222.380 Base-Backbone interact. energy: -0.163 local terms energy: -231.893722 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -31.576 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -667.630214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.630214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.630214 (E_RNA) where: Base-Base interactions energy: -460.252 where: short stacking energy: -184.413 Base-Backbone interact. energy: 0.277 local terms energy: -207.654774 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -49.934 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -645.019300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.019300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.019300 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -184.712 Base-Backbone interact. energy: -1.707 local terms energy: -233.931652 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -447.795124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.795124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.795124 (E_RNA) where: Base-Base interactions energy: -267.013 where: short stacking energy: -126.158 Base-Backbone interact. energy: -0.546 local terms energy: -180.236551 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -29.409 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -416.854521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.854521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.854521 (E_RNA) where: Base-Base interactions energy: -252.809 where: short stacking energy: -121.317 Base-Backbone interact. energy: -1.510 local terms energy: -162.535431 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -19.625 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -403.608229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.608229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.608229 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -113.998 Base-Backbone interact. energy: -1.420 local terms energy: -145.750011 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -304.221634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.221634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.221634 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -83.438 Base-Backbone interact. energy: 0.044 local terms energy: -149.196946 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -178.034680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.034680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.034680 (E_RNA) where: Base-Base interactions energy: -50.674 where: short stacking energy: -46.769 Base-Backbone interact. energy: 1.523 local terms energy: -128.883106 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: 6.591 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -758.815864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.815864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.815864 (E_RNA) where: Base-Base interactions energy: -508.823 where: short stacking energy: -217.423 Base-Backbone interact. energy: 0.044 local terms energy: -250.037238 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -713.257359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.257359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.257359 (E_RNA) where: Base-Base interactions energy: -478.086 where: short stacking energy: -215.565 Base-Backbone interact. energy: -0.177 local terms energy: -234.994018 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -677.873996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.873996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.873996 (E_RNA) where: Base-Base interactions energy: -457.557 where: short stacking energy: -200.310 Base-Backbone interact. energy: -0.817 local terms energy: -219.500437 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -58.576 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -664.275805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.275805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.275805 (E_RNA) where: Base-Base interactions energy: -445.093 where: short stacking energy: -195.655 Base-Backbone interact. energy: -0.417 local terms energy: -218.765740 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -674.480464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.480464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.480464 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -200.527 Base-Backbone interact. energy: -1.912 local terms energy: -237.298667 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -38.290 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -487.745400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.745400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745400 (E_RNA) where: Base-Base interactions energy: -288.868 where: short stacking energy: -153.982 Base-Backbone interact. energy: -1.214 local terms energy: -197.663098 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -36.017 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -441.242156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.242156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.242156 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.635 local terms energy: -155.048146 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -346.578171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.578171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.578171 (E_RNA) where: Base-Base interactions energy: -194.739 where: short stacking energy: -92.553 Base-Backbone interact. energy: -1.247 local terms energy: -150.591921 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -14.744 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -313.646119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.646119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.646119 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -99.248 Base-Backbone interact. energy: 3.085 local terms energy: -148.799849 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -191.153672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.153672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.153672 (E_RNA) where: Base-Base interactions energy: -78.736 where: short stacking energy: -42.525 Base-Backbone interact. energy: 0.585 local terms energy: -113.002248 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: 5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -772.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.852755 (E_RNA) where: Base-Base interactions energy: -526.520 where: short stacking energy: -240.185 Base-Backbone interact. energy: 0.225 local terms energy: -246.557402 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -66.225 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: 205 Temperature: 0.950000 Total energy: -702.958204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.958204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.958204 (E_RNA) where: Base-Base interactions energy: -486.038 where: short stacking energy: -207.577 Base-Backbone interact. energy: -3.544 local terms energy: -213.376543 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -692.060531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.060531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.060531 (E_RNA) where: Base-Base interactions energy: -466.499 where: short stacking energy: -210.456 Base-Backbone interact. energy: -0.846 local terms energy: -224.716079 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -687.045984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.045984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.045984 (E_RNA) where: Base-Base interactions energy: -463.335 where: short stacking energy: -216.187 Base-Backbone interact. energy: -0.061 local terms energy: -223.649893 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -70.448 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -637.099794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.099794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.099794 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -187.300 Base-Backbone interact. energy: 0.387 local terms energy: -195.572641 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -473.288563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.288563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.288563 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -141.076 Base-Backbone interact. energy: -1.011 local terms energy: -183.045458 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -40.900 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -435.065392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.065392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.065392 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.489 local terms energy: -170.136326 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -26.714 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -365.599455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.599455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.599455 (E_RNA) where: Base-Base interactions energy: -202.815 where: short stacking energy: -103.906 Base-Backbone interact. energy: 0.132 local terms energy: -162.916092 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -316.964374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.964374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964374 (E_RNA) where: Base-Base interactions energy: -180.945 where: short stacking energy: -109.622 Base-Backbone interact. energy: 1.363 local terms energy: -137.382429 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -16.681 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -187.126055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.126055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.126055 (E_RNA) where: Base-Base interactions energy: -61.909 where: short stacking energy: -59.499 Base-Backbone interact. energy: 0.293 local terms energy: -125.509618 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: 4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -762.947396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.947396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.947396 (E_RNA) where: Base-Base interactions energy: -516.036 where: short stacking energy: -232.818 Base-Backbone interact. energy: -1.961 local terms energy: -244.949983 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -69.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -712.533003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.533003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.533003 (E_RNA) where: Base-Base interactions energy: -477.513 where: short stacking energy: -188.867 Base-Backbone interact. energy: 4.162 local terms energy: -239.181615 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -707.835862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.835862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.835862 (E_RNA) where: Base-Base interactions energy: -485.426 where: short stacking energy: -209.624 Base-Backbone interact. energy: -0.454 local terms energy: -221.956115 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -683.714207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.714207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.714207 (E_RNA) where: Base-Base interactions energy: -464.850 where: short stacking energy: -205.195 Base-Backbone interact. energy: -0.828 local terms energy: -218.036894 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -56.727 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -624.307274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.307274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.307274 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -179.449 Base-Backbone interact. energy: -0.139 local terms energy: -217.488854 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -473.926164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.926164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.926164 (E_RNA) where: Base-Base interactions energy: -305.435 where: short stacking energy: -144.650 Base-Backbone interact. energy: 2.003 local terms energy: -170.493645 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -445.131788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.131788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.131788 (E_RNA) where: Base-Base interactions energy: -274.211 where: short stacking energy: -123.614 Base-Backbone interact. energy: 1.755 local terms energy: -172.675439 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -366.988990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.988990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.988990 (E_RNA) where: Base-Base interactions energy: -238.989 where: short stacking energy: -104.243 Base-Backbone interact. energy: 2.634 local terms energy: -130.633683 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -314.778423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.778423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.778423 (E_RNA) where: Base-Base interactions energy: -179.393 where: short stacking energy: -96.697 Base-Backbone interact. energy: -0.633 local terms energy: -134.752270 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -192.825433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.825433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.825433 (E_RNA) where: Base-Base interactions energy: -66.993 where: short stacking energy: -51.168 Base-Backbone interact. energy: -0.490 local terms energy: -125.342140 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: 6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -756.677967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.677967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.677967 (E_RNA) where: Base-Base interactions energy: -519.448 where: short stacking energy: -240.224 Base-Backbone interact. energy: -0.361 local terms energy: -236.868938 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -739.946503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.946503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.946503 (E_RNA) where: Base-Base interactions energy: -506.081 where: short stacking energy: -222.927 Base-Backbone interact. energy: -0.032 local terms energy: -233.833024 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -71.709 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: 207 Temperature: 1.000000 Total energy: -687.432741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.432741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.432741 (E_RNA) where: Base-Base interactions energy: -481.800 where: short stacking energy: -199.064 Base-Backbone interact. energy: -0.053 local terms energy: -205.579727 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -677.345688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.345688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.345688 (E_RNA) where: Base-Base interactions energy: -453.460 where: short stacking energy: -204.890 Base-Backbone interact. energy: -0.448 local terms energy: -223.437848 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -59.955 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -655.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.679361 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -192.950 Base-Backbone interact. energy: -0.900 local terms energy: -216.945011 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -469.705823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.705823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.705823 (E_RNA) where: Base-Base interactions energy: -288.885 where: short stacking energy: -148.314 Base-Backbone interact. energy: -0.008 local terms energy: -180.813444 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -437.314411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.314411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.314411 (E_RNA) where: Base-Base interactions energy: -282.581 where: short stacking energy: -117.738 Base-Backbone interact. energy: -1.701 local terms energy: -153.032122 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -353.584073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.584073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.584073 (E_RNA) where: Base-Base interactions energy: -197.391 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.841 local terms energy: -155.352455 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -322.831485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.831485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.831485 (E_RNA) where: Base-Base interactions energy: -182.612 where: short stacking energy: -102.461 Base-Backbone interact. energy: -1.333 local terms energy: -138.886774 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -198.138709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.138709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.138709 (E_RNA) where: Base-Base interactions energy: -71.168 where: short stacking energy: -64.050 Base-Backbone interact. energy: 0.161 local terms energy: -127.132104 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -749.270263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.270263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.270263 (E_RNA) where: Base-Base interactions energy: -509.831 where: short stacking energy: -225.100 Base-Backbone interact. energy: 1.670 local terms energy: -241.109497 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -75.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -739.047016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.047016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.047016 (E_RNA) where: Base-Base interactions energy: -507.585 where: short stacking energy: -226.890 Base-Backbone interact. energy: -1.501 local terms energy: -229.960421 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -66.279 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -719.102970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.102970 (E_RNA) where: Base-Base interactions energy: -481.480 where: short stacking energy: -214.452 Base-Backbone interact. energy: -0.490 local terms energy: -237.132529 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -68.176 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: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -647.201064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.201064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.201064 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -184.319 Base-Backbone interact. energy: -1.830 local terms energy: -201.026698 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -676.324162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.324162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.324162 (E_RNA) where: Base-Base interactions energy: -471.619 where: short stacking energy: -212.066 Base-Backbone interact. energy: -1.928 local terms energy: -202.777155 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -479.249708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.249708 (E_RNA) where: Base-Base interactions energy: -301.269 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.166 local terms energy: -177.814779 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -380.514526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.514526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.514526 (E_RNA) where: Base-Base interactions energy: -236.646 where: short stacking energy: -116.322 Base-Backbone interact. energy: 0.977 local terms energy: -144.845696 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -12.457 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -416.038684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.038684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.038684 (E_RNA) where: Base-Base interactions energy: -277.991 where: short stacking energy: -128.536 Base-Backbone interact. energy: -1.164 local terms energy: -136.882970 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -18.034 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: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -326.639848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.639848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.639848 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.912 local terms energy: -154.761073 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -190.311647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.311647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.311647 (E_RNA) where: Base-Base interactions energy: -62.116 where: short stacking energy: -57.540 Base-Backbone interact. energy: -2.218 local terms energy: -125.978162 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -747.034906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.034906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.034906 (E_RNA) where: Base-Base interactions energy: -506.303 where: short stacking energy: -224.977 Base-Backbone interact. energy: -0.019 local terms energy: -240.713233 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -35.175 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -753.553725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.553725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.553725 (E_RNA) where: Base-Base interactions energy: -508.702 where: short stacking energy: -216.149 Base-Backbone interact. energy: -2.444 local terms energy: -242.407874 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -64.671 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: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -704.962073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.962073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.962073 (E_RNA) where: Base-Base interactions energy: -486.568 where: short stacking energy: -219.917 Base-Backbone interact. energy: 2.389 local terms energy: -220.783073 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -693.161635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.161635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.161635 (E_RNA) where: Base-Base interactions energy: -462.357 where: short stacking energy: -202.876 Base-Backbone interact. energy: 0.489 local terms energy: -231.293109 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -686.275735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.275735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.275735 (E_RNA) where: Base-Base interactions energy: -470.456 where: short stacking energy: -201.892 Base-Backbone interact. energy: -3.610 local terms energy: -212.209368 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -485.810650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.810650 (E_RNA) where: Base-Base interactions energy: -286.881 where: short stacking energy: -150.568 Base-Backbone interact. energy: 1.986 local terms energy: -200.916287 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -44.780 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -386.555748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.555748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.555748 (E_RNA) where: Base-Base interactions energy: -233.152 where: short stacking energy: -118.581 Base-Backbone interact. energy: -1.313 local terms energy: -152.090744 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -425.819506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.819506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.819506 (E_RNA) where: Base-Base interactions energy: -271.137 where: short stacking energy: -111.471 Base-Backbone interact. energy: 1.316 local terms energy: -155.999050 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -306.036422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.036422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.036422 (E_RNA) where: Base-Base interactions energy: -174.039 where: short stacking energy: -92.172 Base-Backbone interact. energy: 1.504 local terms energy: -133.501064 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -215.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.071067 (E_RNA) where: Base-Base interactions energy: -79.298 where: short stacking energy: -73.636 Base-Backbone interact. energy: -1.028 local terms energy: -134.744967 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -738.130173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.130173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.130173 (E_RNA) where: Base-Base interactions energy: -511.155 where: short stacking energy: -235.696 Base-Backbone interact. energy: -0.009 local terms energy: -226.966003 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -733.937426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.937426 (E_RNA) where: Base-Base interactions energy: -510.769 where: short stacking energy: -214.123 Base-Backbone interact. energy: 1.474 local terms energy: -224.642399 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -697.764926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.764926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.764926 (E_RNA) where: Base-Base interactions energy: -464.589 where: short stacking energy: -212.874 Base-Backbone interact. energy: -0.445 local terms energy: -232.731552 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -63.665 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -668.742942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.742942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.742942 (E_RNA) where: Base-Base interactions energy: -451.794 where: short stacking energy: -193.633 Base-Backbone interact. energy: -1.052 local terms energy: -215.896435 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -661.574657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.574657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.574657 (E_RNA) where: Base-Base interactions energy: -458.227 where: short stacking energy: -178.882 Base-Backbone interact. energy: -0.658 local terms energy: -202.689607 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -51.607 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -500.550233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.550233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.550233 (E_RNA) where: Base-Base interactions energy: -319.949 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.386 local terms energy: -180.215295 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -34.473 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -411.519762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.519762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.519762 (E_RNA) where: Base-Base interactions energy: -260.530 where: short stacking energy: -111.813 Base-Backbone interact. energy: 1.903 local terms energy: -152.892146 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -385.152121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.152121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.152121 (E_RNA) where: Base-Base interactions energy: -237.646 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.812 local terms energy: -146.694013 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -305.963437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.963437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.963437 (E_RNA) where: Base-Base interactions energy: -173.751 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.626 local terms energy: -131.587044 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -211.149254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.149254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.149254 (E_RNA) where: Base-Base interactions energy: -87.866 where: short stacking energy: -63.794 Base-Backbone interact. energy: 4.761 local terms energy: -128.044144 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -4.883 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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -751.650389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.650389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.650389 (E_RNA) where: Base-Base interactions energy: -509.571 where: short stacking energy: -216.416 Base-Backbone interact. energy: -0.560 local terms energy: -241.518801 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -751.755221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.755221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.755221 (E_RNA) where: Base-Base interactions energy: -518.098 where: short stacking energy: -227.966 Base-Backbone interact. energy: -1.521 local terms energy: -232.135810 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -63.267 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: 211 Temperature: 1.000000 Total energy: -692.136375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.136375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.136375 (E_RNA) where: Base-Base interactions energy: -472.014 where: short stacking energy: -218.462 Base-Backbone interact. energy: -0.365 local terms energy: -219.756963 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -59.007 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: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -723.768371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.768371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.768371 (E_RNA) where: Base-Base interactions energy: -522.218 where: short stacking energy: -205.211 Base-Backbone interact. energy: -2.134 local terms energy: -199.416708 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -658.969023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.969023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.969023 (E_RNA) where: Base-Base interactions energy: -453.820 where: short stacking energy: -201.174 Base-Backbone interact. energy: -0.683 local terms energy: -204.465801 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -481.903725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.903725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903725 (E_RNA) where: Base-Base interactions energy: -302.480 where: short stacking energy: -153.657 Base-Backbone interact. energy: 2.877 local terms energy: -182.301001 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -432.465168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.465168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.465168 (E_RNA) where: Base-Base interactions energy: -274.265 where: short stacking energy: -121.272 Base-Backbone interact. energy: -1.940 local terms energy: -156.259860 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -19.880 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -325.801638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.801638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801638 (E_RNA) where: Base-Base interactions energy: -177.576 where: short stacking energy: -101.281 Base-Backbone interact. energy: 1.496 local terms energy: -149.721969 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -360.286312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.286312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.286312 (E_RNA) where: Base-Base interactions energy: -206.015 where: short stacking energy: -111.337 Base-Backbone interact. energy: 0.063 local terms energy: -154.334241 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -11.268 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -188.785025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.785025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.785025 (E_RNA) where: Base-Base interactions energy: -63.938 where: short stacking energy: -61.270 Base-Backbone interact. energy: -0.292 local terms energy: -124.554786 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: 6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -782.023450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.023450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.023450 (E_RNA) where: Base-Base interactions energy: -531.005 where: short stacking energy: -241.963 Base-Backbone interact. energy: -0.220 local terms energy: -250.798626 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -71.447 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -726.054239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.054239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.054239 (E_RNA) where: Base-Base interactions energy: -495.783 where: short stacking energy: -222.224 Base-Backbone interact. energy: 1.851 local terms energy: -232.122695 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -64.908 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: 212 Temperature: 1.000000 Total energy: -710.567191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.567191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.567191 (E_RNA) where: Base-Base interactions energy: -497.951 where: short stacking energy: -197.320 Base-Backbone interact. energy: 0.589 local terms energy: -213.205415 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -696.864439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.864439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.864439 (E_RNA) where: Base-Base interactions energy: -468.958 where: short stacking energy: -221.636 Base-Backbone interact. energy: 3.548 local terms energy: -231.454579 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -653.724115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.724115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.724115 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -192.560 Base-Backbone interact. energy: -2.112 local terms energy: -210.509743 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -471.006869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.006869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.006869 (E_RNA) where: Base-Base interactions energy: -286.420 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.259 local terms energy: -184.328446 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -38.310 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: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -422.769541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.769541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.769541 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -115.730 Base-Backbone interact. energy: -1.937 local terms energy: -152.530780 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -310.632456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.632456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.632456 (E_RNA) where: Base-Base interactions energy: -172.156 where: short stacking energy: -89.198 Base-Backbone interact. energy: 1.280 local terms energy: -139.756875 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -12.775 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: 212 Temperature: 1.300000 Total energy: -361.804880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.804880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.804880 (E_RNA) where: Base-Base interactions energy: -210.717 where: short stacking energy: -102.602 Base-Backbone interact. energy: 0.524 local terms energy: -151.612365 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -188.693960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.693960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.693960 (E_RNA) where: Base-Base interactions energy: -63.833 where: short stacking energy: -45.196 Base-Backbone interact. energy: 0.561 local terms energy: -125.421363 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: 3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -767.168774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.168774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.168774 (E_RNA) where: Base-Base interactions energy: -523.157 where: short stacking energy: -241.426 Base-Backbone interact. energy: -2.329 local terms energy: -241.683455 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -722.532626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.532626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.532626 (E_RNA) where: Base-Base interactions energy: -493.829 where: short stacking energy: -217.651 Base-Backbone interact. energy: -0.273 local terms energy: -228.430353 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -71.647 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: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -686.768156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.768156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.768156 (E_RNA) where: Base-Base interactions energy: -469.431 where: short stacking energy: -191.782 Base-Backbone interact. energy: -1.569 local terms energy: -215.768992 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -57.177 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -663.615860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.615860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.615860 (E_RNA) where: Base-Base interactions energy: -454.704 where: short stacking energy: -204.244 Base-Backbone interact. energy: -0.460 local terms energy: -208.452224 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -53.244 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -637.275125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.275125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.275125 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -189.041 Base-Backbone interact. energy: 0.825 local terms energy: -205.635297 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -428.087520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.087520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.087520 (E_RNA) where: Base-Base interactions energy: -262.698 where: short stacking energy: -105.613 Base-Backbone interact. energy: -0.731 local terms energy: -164.658658 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -440.121728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.121728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.121728 (E_RNA) where: Base-Base interactions energy: -270.741 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.618 local terms energy: -168.762776 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -341.920034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.920034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.920034 (E_RNA) where: Base-Base interactions energy: -177.430 where: short stacking energy: -106.235 Base-Backbone interact. energy: -0.383 local terms energy: -164.107181 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -303.336259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.336259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336259 (E_RNA) where: Base-Base interactions energy: -157.096 where: short stacking energy: -71.465 Base-Backbone interact. energy: -0.066 local terms energy: -146.174023 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -182.219432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.219432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.219432 (E_RNA) where: Base-Base interactions energy: -61.984 where: short stacking energy: -49.759 Base-Backbone interact. energy: -0.437 local terms energy: -119.798111 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: 9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -783.613234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.613234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.613234 (E_RNA) where: Base-Base interactions energy: -535.474 where: short stacking energy: -232.369 Base-Backbone interact. energy: -0.866 local terms energy: -247.272894 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -724.137684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.137684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.137684 (E_RNA) where: Base-Base interactions energy: -486.116 where: short stacking energy: -211.882 Base-Backbone interact. energy: -0.155 local terms energy: -237.866136 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -68.705 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -696.239353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.239353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.239353 (E_RNA) where: Base-Base interactions energy: -481.254 where: short stacking energy: -203.935 Base-Backbone interact. energy: -0.689 local terms energy: -214.296396 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -56.540 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: 214 Temperature: 1.050000 Total energy: -653.687081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.687081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.687081 (E_RNA) where: Base-Base interactions energy: -444.570 where: short stacking energy: -205.584 Base-Backbone interact. energy: -0.425 local terms energy: -208.691961 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -51.876 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -666.642444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.642444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.642444 (E_RNA) where: Base-Base interactions energy: -470.537 where: short stacking energy: -208.901 Base-Backbone interact. energy: -0.536 local terms energy: -195.569377 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -435.246384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.246384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.246384 (E_RNA) where: Base-Base interactions energy: -271.950 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.813 local terms energy: -162.483338 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -486.375448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.375448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375448 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.137 local terms energy: -178.748849 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.957 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -359.987719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.987719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.987719 (E_RNA) where: Base-Base interactions energy: -210.402 where: short stacking energy: -114.737 Base-Backbone interact. energy: 2.804 local terms energy: -152.390114 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -21.331 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -212.735379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.735379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.735379 (E_RNA) where: Base-Base interactions energy: -84.346 where: short stacking energy: -67.226 Base-Backbone interact. energy: -1.588 local terms energy: -126.800803 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -288.414477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414477 (E_RNA) where: Base-Base interactions energy: -151.409 where: short stacking energy: -80.525 Base-Backbone interact. energy: 3.043 local terms energy: -140.048952 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -10.997 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -771.312678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.312678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.312678 (E_RNA) where: Base-Base interactions energy: -522.417 where: short stacking energy: -233.137 Base-Backbone interact. energy: -2.948 local terms energy: -245.948247 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -65.876 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: 215 Temperature: 0.950000 Total energy: -720.402104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.402104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.402104 (E_RNA) where: Base-Base interactions energy: -493.784 where: short stacking energy: -213.524 Base-Backbone interact. energy: -2.525 local terms energy: -224.092847 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -703.305649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.305649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.305649 (E_RNA) where: Base-Base interactions energy: -471.996 where: short stacking energy: -216.466 Base-Backbone interact. energy: -1.062 local terms energy: -230.247549 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -58.327 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -659.373209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.373209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.373209 (E_RNA) where: Base-Base interactions energy: -451.863 where: short stacking energy: -203.557 Base-Backbone interact. energy: -0.671 local terms energy: -206.839117 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -62.479 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -652.660763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.660763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.660763 (E_RNA) where: Base-Base interactions energy: -452.655 where: short stacking energy: -185.726 Base-Backbone interact. energy: -0.217 local terms energy: -199.788612 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -56.795 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -519.222688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222688 (E_RNA) where: Base-Base interactions energy: -326.372 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.652 local terms energy: -192.198093 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -409.883014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.883014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.883014 (E_RNA) where: Base-Base interactions energy: -240.982 where: short stacking energy: -124.556 Base-Backbone interact. energy: -0.982 local terms energy: -167.919340 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -355.523804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.523804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.523804 (E_RNA) where: Base-Base interactions energy: -200.268 where: short stacking energy: -102.042 Base-Backbone interact. energy: 1.774 local terms energy: -157.030037 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -196.435256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.435256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.435256 (E_RNA) where: Base-Base interactions energy: -79.120 where: short stacking energy: -69.626 Base-Backbone interact. energy: 2.498 local terms energy: -119.814077 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: 6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -281.792297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.792297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.792297 (E_RNA) where: Base-Base interactions energy: -140.944 where: short stacking energy: -67.365 Base-Backbone interact. energy: -2.311 local terms energy: -138.537064 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -761.724255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.724255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.724255 (E_RNA) where: Base-Base interactions energy: -519.923 where: short stacking energy: -223.813 Base-Backbone interact. energy: -0.861 local terms energy: -240.940122 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -62.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -711.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.511500 (E_RNA) where: Base-Base interactions energy: -483.739 where: short stacking energy: -196.407 Base-Backbone interact. energy: -2.129 local terms energy: -225.644088 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -59.680 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -713.164928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.164928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.164928 (E_RNA) where: Base-Base interactions energy: -483.947 where: short stacking energy: -213.030 Base-Backbone interact. energy: -1.279 local terms energy: -227.938372 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -61.213 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -666.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.956926 (E_RNA) where: Base-Base interactions energy: -449.688 where: short stacking energy: -203.222 Base-Backbone interact. energy: -1.014 local terms energy: -216.254679 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -678.415969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.415969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.415969 (E_RNA) where: Base-Base interactions energy: -462.482 where: short stacking energy: -193.731 Base-Backbone interact. energy: -0.129 local terms energy: -215.804664 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -507.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.191523 (E_RNA) where: Base-Base interactions energy: -322.918 where: short stacking energy: -149.329 Base-Backbone interact. energy: 0.427 local terms energy: -184.700644 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -440.936877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.936877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.936877 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.681 local terms energy: -179.699977 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -303.777498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.777498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.777498 (E_RNA) where: Base-Base interactions energy: -162.122 where: short stacking energy: -78.663 Base-Backbone interact. energy: -1.183 local terms energy: -140.472497 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: 0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -324.224867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.224867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.224867 (E_RNA) where: Base-Base interactions energy: -192.003 where: short stacking energy: -89.787 Base-Backbone interact. energy: -0.188 local terms energy: -132.033207 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -19.828 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -195.404761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.404761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.404761 (E_RNA) where: Base-Base interactions energy: -79.314 where: short stacking energy: -59.548 Base-Backbone interact. energy: -0.983 local terms energy: -115.107395 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: 3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -757.244403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.244403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.244403 (E_RNA) where: Base-Base interactions energy: -515.847 where: short stacking energy: -225.182 Base-Backbone interact. energy: 2.091 local terms energy: -243.488274 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -729.357485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.357485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.357485 (E_RNA) where: Base-Base interactions energy: -482.792 where: short stacking energy: -218.515 Base-Backbone interact. energy: -0.012 local terms energy: -246.552974 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -68.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -684.367828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.367828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.367828 (E_RNA) where: Base-Base interactions energy: -484.933 where: short stacking energy: -208.029 Base-Backbone interact. energy: 0.033 local terms energy: -199.468203 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -53.287 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -696.205996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.205996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.205996 (E_RNA) where: Base-Base interactions energy: -463.217 where: short stacking energy: -207.477 Base-Backbone interact. energy: -3.774 local terms energy: -229.214714 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -63.864 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -654.228879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.228879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.228879 (E_RNA) where: Base-Base interactions energy: -453.049 where: short stacking energy: -181.874 Base-Backbone interact. energy: -0.322 local terms energy: -200.858252 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -456.725908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.725908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.725908 (E_RNA) where: Base-Base interactions energy: -273.603 where: short stacking energy: -133.312 Base-Backbone interact. energy: -1.048 local terms energy: -182.074977 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -421.406740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.406740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.406740 (E_RNA) where: Base-Base interactions energy: -246.075 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.539 local terms energy: -174.792594 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -23.771 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -355.654509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.654509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.654509 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -121.090 Base-Backbone interact. energy: -1.485 local terms energy: -152.071770 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -294.171977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.171977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.171977 (E_RNA) where: Base-Base interactions energy: -167.422 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.594 local terms energy: -126.156816 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -193.245140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.245140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.245140 (E_RNA) where: Base-Base interactions energy: -59.548 where: short stacking energy: -52.578 Base-Backbone interact. energy: 3.807 local terms energy: -137.505024 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: 10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -757.641776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.641776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.641776 (E_RNA) where: Base-Base interactions energy: -537.425 where: short stacking energy: -232.148 Base-Backbone interact. energy: -0.565 local terms energy: -219.651059 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -65.906 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -750.436625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.436625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.436625 (E_RNA) where: Base-Base interactions energy: -514.654 where: short stacking energy: -206.290 Base-Backbone interact. energy: -2.584 local terms energy: -233.198512 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -703.273119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.273119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.273119 (E_RNA) where: Base-Base interactions energy: -466.959 where: short stacking energy: -211.104 Base-Backbone interact. energy: -0.853 local terms energy: -235.460549 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -700.689010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.689010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.689010 (E_RNA) where: Base-Base interactions energy: -481.473 where: short stacking energy: -212.346 Base-Backbone interact. energy: -1.292 local terms energy: -217.923706 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -636.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.368244 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -191.866 Base-Backbone interact. energy: -1.568 local terms energy: -192.189588 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -58.205 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: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -486.633080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.633080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.633080 (E_RNA) where: Base-Base interactions energy: -315.583 where: short stacking energy: -143.509 Base-Backbone interact. energy: 0.172 local terms energy: -171.222104 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -424.637514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.637514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.637514 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -129.036 Base-Backbone interact. energy: -1.113 local terms energy: -148.558486 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -346.302310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.302310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.302310 (E_RNA) where: Base-Base interactions energy: -198.117 where: short stacking energy: -96.184 Base-Backbone interact. energy: 2.296 local terms energy: -150.480683 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -23.635 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -273.121201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.121201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.121201 (E_RNA) where: Base-Base interactions energy: -144.898 where: short stacking energy: -95.923 Base-Backbone interact. energy: 3.169 local terms energy: -131.392269 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -199.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.980482 (E_RNA) where: Base-Base interactions energy: -68.992 where: short stacking energy: -66.394 Base-Backbone interact. energy: -0.195 local terms energy: -130.793734 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -9.565 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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -742.090540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.090540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.090540 (E_RNA) where: Base-Base interactions energy: -517.795 where: short stacking energy: -222.337 Base-Backbone interact. energy: -0.837 local terms energy: -223.459228 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -31.587 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -753.197761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.197761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.197761 (E_RNA) where: Base-Base interactions energy: -521.022 where: short stacking energy: -229.634 Base-Backbone interact. energy: 0.499 local terms energy: -232.674698 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -704.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.549710 (E_RNA) where: Base-Base interactions energy: -471.634 where: short stacking energy: -212.030 Base-Backbone interact. energy: -0.735 local terms energy: -232.181099 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -675.133858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.133858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.133858 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -199.731 Base-Backbone interact. energy: 1.161 local terms energy: -235.924094 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -642.847771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.847771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.847771 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -193.935 Base-Backbone interact. energy: -1.014 local terms energy: -200.528556 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -54.506 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: 219 Temperature: 1.150000 Total energy: -449.459150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.459150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.459150 (E_RNA) where: Base-Base interactions energy: -272.388 where: short stacking energy: -139.991 Base-Backbone interact. energy: -1.648 local terms energy: -175.422908 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -491.057152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.057152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.057152 (E_RNA) where: Base-Base interactions energy: -319.036 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.560 local terms energy: -171.461508 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -348.556085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.556085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.556085 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -103.604 Base-Backbone interact. energy: -1.225 local terms energy: -152.468578 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -19.906 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -294.362373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.362373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.362373 (E_RNA) where: Base-Base interactions energy: -166.505 where: short stacking energy: -91.858 Base-Backbone interact. energy: -2.116 local terms energy: -125.741215 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -6.535 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: 219 Temperature: 1.350000 Total energy: -193.419069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.419069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.419069 (E_RNA) where: Base-Base interactions energy: -69.421 where: short stacking energy: -51.965 Base-Backbone interact. energy: 3.557 local terms energy: -127.555003 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -20.099 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: 220 Temperature: 0.900000 Total energy: -770.056747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.056747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.056747 (E_RNA) where: Base-Base interactions energy: -518.985 where: short stacking energy: -231.605 Base-Backbone interact. energy: -0.228 local terms energy: -250.844106 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -736.167075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.167075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.167075 (E_RNA) where: Base-Base interactions energy: -497.135 where: short stacking energy: -232.114 Base-Backbone interact. energy: 0.507 local terms energy: -239.538756 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -685.319110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.319110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.319110 (E_RNA) where: Base-Base interactions energy: -474.574 where: short stacking energy: -197.592 Base-Backbone interact. energy: -1.877 local terms energy: -208.867625 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -685.110646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.110646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.110646 (E_RNA) where: Base-Base interactions energy: -464.780 where: short stacking energy: -204.990 Base-Backbone interact. energy: -1.179 local terms energy: -219.150969 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -64.616 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -629.504206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.504206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.504206 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -187.037 Base-Backbone interact. energy: -0.136 local terms energy: -200.464528 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -499.345505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.345505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.345505 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -145.492 Base-Backbone interact. energy: -1.272 local terms energy: -174.918060 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -439.203168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.203168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.203168 (E_RNA) where: Base-Base interactions energy: -266.345 where: short stacking energy: -112.166 Base-Backbone interact. energy: -0.361 local terms energy: -172.496596 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -327.953239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.953239 (E_RNA) where: Base-Base interactions energy: -176.323 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.794 local terms energy: -150.835862 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -269.623421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.623421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.623421 (E_RNA) where: Base-Base interactions energy: -140.160 where: short stacking energy: -78.134 Base-Backbone interact. energy: 1.908 local terms energy: -131.371485 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -194.145396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.145396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.145396 (E_RNA) where: Base-Base interactions energy: -58.036 where: short stacking energy: -42.835 Base-Backbone interact. energy: 2.468 local terms energy: -138.577613 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -749.857740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.857740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.857740 (E_RNA) where: Base-Base interactions energy: -517.410 where: short stacking energy: -225.022 Base-Backbone interact. energy: -0.216 local terms energy: -232.232196 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -725.657427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.657427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.657427 (E_RNA) where: Base-Base interactions energy: -480.191 where: short stacking energy: -214.637 Base-Backbone interact. energy: -0.726 local terms energy: -244.740686 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -66.618 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -717.940541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.940541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.940541 (E_RNA) where: Base-Base interactions energy: -504.717 where: short stacking energy: -213.100 Base-Backbone interact. energy: -2.485 local terms energy: -210.738145 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -653.087271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.087271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.087271 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.603 local terms energy: -204.484580 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -51.369 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -636.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.052520 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -188.927 Base-Backbone interact. energy: -0.387 local terms energy: -205.764371 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -458.031673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.031673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.031673 (E_RNA) where: Base-Base interactions energy: -289.040 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.971 local terms energy: -168.020587 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -445.104943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.104943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.104943 (E_RNA) where: Base-Base interactions energy: -271.905 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.640 local terms energy: -172.560039 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -340.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.261383 (E_RNA) where: Base-Base interactions energy: -180.036 where: short stacking energy: -93.613 Base-Backbone interact. energy: 2.722 local terms energy: -162.947578 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -302.614162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.614162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.614162 (E_RNA) where: Base-Base interactions energy: -154.805 where: short stacking energy: -90.022 Base-Backbone interact. energy: 0.826 local terms energy: -148.635177 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -9.999 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -213.933856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.933856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.933856 (E_RNA) where: Base-Base interactions energy: -80.202 where: short stacking energy: -54.002 Base-Backbone interact. energy: 0.165 local terms energy: -133.896159 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: 3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -747.695106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.695106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.695106 (E_RNA) where: Base-Base interactions energy: -518.453 where: short stacking energy: -227.779 Base-Backbone interact. energy: 0.192 local terms energy: -229.434287 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -64.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -733.559354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.559354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.559354 (E_RNA) where: Base-Base interactions energy: -483.011 where: short stacking energy: -214.972 Base-Backbone interact. energy: -1.360 local terms energy: -249.187934 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -65.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -714.915159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.915159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.915159 (E_RNA) where: Base-Base interactions energy: -506.163 where: short stacking energy: -209.397 Base-Backbone interact. energy: -0.862 local terms energy: -207.890350 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -61.548 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -651.220961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.220961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.220961 (E_RNA) where: Base-Base interactions energy: -453.586 where: short stacking energy: -199.813 Base-Backbone interact. energy: -0.754 local terms energy: -196.880588 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -665.625150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.625150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.625150 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -198.094 Base-Backbone interact. energy: -0.675 local terms energy: -226.176544 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -467.658689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.658689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.658689 (E_RNA) where: Base-Base interactions energy: -290.836 where: short stacking energy: -156.066 Base-Backbone interact. energy: -1.039 local terms energy: -175.783604 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -376.167976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.167976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.167976 (E_RNA) where: Base-Base interactions energy: -217.573 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.195 local terms energy: -158.399756 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -340.286807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.286807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.286807 (E_RNA) where: Base-Base interactions energy: -185.849 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.546 local terms energy: -153.891944 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -264.012287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.012287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.012287 (E_RNA) where: Base-Base interactions energy: -126.052 where: short stacking energy: -79.765 Base-Backbone interact. energy: -2.115 local terms energy: -135.845266 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -203.887513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.887513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.887513 (E_RNA) where: Base-Base interactions energy: -82.365 where: short stacking energy: -65.255 Base-Backbone interact. energy: 1.138 local terms energy: -122.660137 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: 4.629 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: 223 Temperature: 0.900000 Total energy: -754.688567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.688567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.688567 (E_RNA) where: Base-Base interactions energy: -517.258 where: short stacking energy: -234.028 Base-Backbone interact. energy: -0.927 local terms energy: -236.502879 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -65.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -722.627515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.627515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.627515 (E_RNA) where: Base-Base interactions energy: -510.983 where: short stacking energy: -215.735 Base-Backbone interact. energy: 0.425 local terms energy: -212.069031 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -716.937985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.937985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.937985 (E_RNA) where: Base-Base interactions energy: -491.164 where: short stacking energy: -221.594 Base-Backbone interact. energy: -1.449 local terms energy: -224.324054 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -28.340 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -663.946553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.946553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.946553 (E_RNA) where: Base-Base interactions energy: -446.873 where: short stacking energy: -193.439 Base-Backbone interact. energy: -0.567 local terms energy: -216.507010 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -641.175473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.175473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.175473 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -190.732 Base-Backbone interact. energy: -1.961 local terms energy: -195.458186 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -455.592798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.592798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.592798 (E_RNA) where: Base-Base interactions energy: -280.487 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.199 local terms energy: -174.906417 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -372.031811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.031811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.031811 (E_RNA) where: Base-Base interactions energy: -239.528 where: short stacking energy: -101.987 Base-Backbone interact. energy: -1.309 local terms energy: -131.194541 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -359.101682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.101682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.101682 (E_RNA) where: Base-Base interactions energy: -193.826 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.824 local terms energy: -164.452195 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -260.888845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.888845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.888845 (E_RNA) where: Base-Base interactions energy: -130.577 where: short stacking energy: -90.908 Base-Backbone interact. energy: 2.313 local terms energy: -132.624996 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -198.003601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.003601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.003601 (E_RNA) where: Base-Base interactions energy: -68.867 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.126 local terms energy: -129.010968 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: 9.481 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: 224 Temperature: 0.900000 Total energy: -752.194006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.194006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.194006 (E_RNA) where: Base-Base interactions energy: -516.918 where: short stacking energy: -217.224 Base-Backbone interact. energy: -0.776 local terms energy: -234.500028 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -718.079597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.079597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.079597 (E_RNA) where: Base-Base interactions energy: -491.164 where: short stacking energy: -210.904 Base-Backbone interact. energy: -1.029 local terms energy: -225.887049 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -714.441752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.441752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.441752 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -207.059 Base-Backbone interact. energy: -1.857 local terms energy: -234.527775 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -66.488 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -680.970778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.970778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.970778 (E_RNA) where: Base-Base interactions energy: -451.833 where: short stacking energy: -213.636 Base-Backbone interact. energy: -0.428 local terms energy: -228.710065 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -62.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -641.760256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.760256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.760256 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -203.990 Base-Backbone interact. energy: -1.320 local terms energy: -204.315445 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -61.695 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -439.726560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.726560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.726560 (E_RNA) where: Base-Base interactions energy: -274.194 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.446 local terms energy: -165.086161 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -353.673858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.673858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.673858 (E_RNA) where: Base-Base interactions energy: -204.740 where: short stacking energy: -106.531 Base-Backbone interact. energy: -0.993 local terms energy: -147.941547 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -329.170655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.170655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.170655 (E_RNA) where: Base-Base interactions energy: -187.856 where: short stacking energy: -102.285 Base-Backbone interact. energy: -1.640 local terms energy: -139.674396 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -235.173675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.173675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.173675 (E_RNA) where: Base-Base interactions energy: -111.750 where: short stacking energy: -70.158 Base-Backbone interact. energy: 6.578 local terms energy: -130.001724 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.967 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -189.902457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.902457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.902457 (E_RNA) where: Base-Base interactions energy: -70.396 where: short stacking energy: -59.440 Base-Backbone interact. energy: 0.467 local terms energy: -119.973839 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -750.335349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.335349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.335349 (E_RNA) where: Base-Base interactions energy: -520.716 where: short stacking energy: -230.547 Base-Backbone interact. energy: -0.655 local terms energy: -228.963948 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -64.080 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -732.750131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.750131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.750131 (E_RNA) where: Base-Base interactions energy: -496.405 where: short stacking energy: -207.218 Base-Backbone interact. energy: -0.023 local terms energy: -236.322231 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -727.271911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.271911 (E_RNA) where: Base-Base interactions energy: -493.571 where: short stacking energy: -212.151 Base-Backbone interact. energy: -1.620 local terms energy: -232.080976 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -626.389755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.389755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.389755 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -184.596 Base-Backbone interact. energy: 2.441 local terms energy: -224.781553 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -51.656 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -639.720520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.720520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.720520 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -186.641 Base-Backbone interact. energy: -0.959 local terms energy: -201.425888 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -427.266590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.266590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.266590 (E_RNA) where: Base-Base interactions energy: -247.767 where: short stacking energy: -135.784 Base-Backbone interact. energy: 0.981 local terms energy: -180.480575 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -26.541 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -356.823793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.823793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.823793 (E_RNA) where: Base-Base interactions energy: -207.231 where: short stacking energy: -104.108 Base-Backbone interact. energy: 1.217 local terms energy: -150.809446 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.244 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -258.191192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.191192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.191192 (E_RNA) where: Base-Base interactions energy: -117.277 where: short stacking energy: -75.695 Base-Backbone interact. energy: -1.528 local terms energy: -139.386511 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.623 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -344.387586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.387586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.387586 (E_RNA) where: Base-Base interactions energy: -206.465 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.149 local terms energy: -137.773937 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.695 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -217.922698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.922698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.922698 (E_RNA) where: Base-Base interactions energy: -91.660 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.912 local terms energy: -125.350717 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -742.030365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.030365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.030365 (E_RNA) where: Base-Base interactions energy: -512.413 where: short stacking energy: -225.491 Base-Backbone interact. energy: -0.254 local terms energy: -229.363176 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -65.005 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -761.430972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.430972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.430972 (E_RNA) where: Base-Base interactions energy: -514.397 where: short stacking energy: -232.974 Base-Backbone interact. energy: 0.013 local terms energy: -247.046387 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -710.740626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.740626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.740626 (E_RNA) where: Base-Base interactions energy: -481.535 where: short stacking energy: -204.224 Base-Backbone interact. energy: -0.892 local terms energy: -228.313772 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -62.069 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -680.443180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.443180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.443180 (E_RNA) where: Base-Base interactions energy: -459.619 where: short stacking energy: -210.313 Base-Backbone interact. energy: -0.326 local terms energy: -220.497571 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -64.996 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: 226 Temperature: 1.100000 Total energy: -659.434328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.434328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.434328 (E_RNA) where: Base-Base interactions energy: -458.980 where: short stacking energy: -194.827 Base-Backbone interact. energy: -1.362 local terms energy: -199.092448 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -432.153438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.153438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.153438 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -122.382 Base-Backbone interact. energy: -1.439 local terms energy: -182.157605 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -357.831071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.831071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.831071 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -94.962 Base-Backbone interact. energy: -0.509 local terms energy: -171.242662 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -12.473 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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -258.425218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.425218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.425218 (E_RNA) where: Base-Base interactions energy: -98.846 where: short stacking energy: -73.139 Base-Backbone interact. energy: -1.593 local terms energy: -157.986201 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -304.572123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.572123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.572123 (E_RNA) where: Base-Base interactions energy: -165.542 where: short stacking energy: -94.727 Base-Backbone interact. energy: 0.613 local terms energy: -139.642970 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -196.831286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.831286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.831286 (E_RNA) where: Base-Base interactions energy: -69.096 where: short stacking energy: -60.473 Base-Backbone interact. energy: -2.029 local terms energy: -125.706530 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -749.859054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.859054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.859054 (E_RNA) where: Base-Base interactions energy: -510.648 where: short stacking energy: -228.074 Base-Backbone interact. energy: -0.080 local terms energy: -239.130791 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -65.762 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -738.495271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.495271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.495271 (E_RNA) where: Base-Base interactions energy: -503.235 where: short stacking energy: -212.655 Base-Backbone interact. energy: -1.420 local terms energy: -233.840326 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -62.140 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -694.820281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.820281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.820281 (E_RNA) where: Base-Base interactions energy: -488.069 where: short stacking energy: -206.799 Base-Backbone interact. energy: 0.046 local terms energy: -206.797570 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -677.492377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.492377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.492377 (E_RNA) where: Base-Base interactions energy: -459.756 where: short stacking energy: -203.854 Base-Backbone interact. energy: 0.359 local terms energy: -218.095322 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -681.004519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.004519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.004519 (E_RNA) where: Base-Base interactions energy: -452.535 where: short stacking energy: -216.787 Base-Backbone interact. energy: -0.738 local terms energy: -227.731522 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -68.872 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -419.706388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.706388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.706388 (E_RNA) where: Base-Base interactions energy: -247.822 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.840 local terms energy: -171.044840 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -361.387363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.387363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.387363 (E_RNA) where: Base-Base interactions energy: -195.908 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.373 local terms energy: -165.106655 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -328.101271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.101271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.101271 (E_RNA) where: Base-Base interactions energy: -178.015 where: short stacking energy: -95.482 Base-Backbone interact. energy: 2.218 local terms energy: -152.304772 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -234.189899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.189899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.189899 (E_RNA) where: Base-Base interactions energy: -103.468 where: short stacking energy: -74.668 Base-Backbone interact. energy: -0.996 local terms energy: -129.725620 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -210.950424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.950424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.950424 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -70.092 Base-Backbone interact. energy: 1.768 local terms energy: -138.901585 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -6.905 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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -738.899784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.899784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.899784 (E_RNA) where: Base-Base interactions energy: -511.336 where: short stacking energy: -219.256 Base-Backbone interact. energy: -0.381 local terms energy: -227.182852 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -64.838 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -754.505128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.505128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.505128 (E_RNA) where: Base-Base interactions energy: -515.777 where: short stacking energy: -234.044 Base-Backbone interact. energy: 2.985 local terms energy: -241.713355 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -66.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -696.689646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.689646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.689646 (E_RNA) where: Base-Base interactions energy: -468.128 where: short stacking energy: -204.175 Base-Backbone interact. energy: -1.921 local terms energy: -226.640008 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -61.936 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -704.264105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.264105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.264105 (E_RNA) where: Base-Base interactions energy: -486.872 where: short stacking energy: -207.953 Base-Backbone interact. energy: -0.009 local terms energy: -217.383138 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -57.876 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -676.882444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.882444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.882444 (E_RNA) where: Base-Base interactions energy: -448.208 where: short stacking energy: -220.028 Base-Backbone interact. energy: 1.089 local terms energy: -229.762884 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -449.040685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040685 (E_RNA) where: Base-Base interactions energy: -280.565 where: short stacking energy: -139.164 Base-Backbone interact. energy: -1.191 local terms energy: -167.284376 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -31.773 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -359.519452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.519452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.519452 (E_RNA) where: Base-Base interactions energy: -190.652 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.945 local terms energy: -167.922430 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -381.940666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.940666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.940666 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -124.235 Base-Backbone interact. energy: 1.710 local terms energy: -159.367193 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -201.126079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126079 (E_RNA) where: Base-Base interactions energy: -72.140 where: short stacking energy: -71.738 Base-Backbone interact. energy: -0.669 local terms energy: -128.317217 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -194.530434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.530434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.530434 (E_RNA) where: Base-Base interactions energy: -76.163 where: short stacking energy: -67.356 Base-Backbone interact. energy: 2.991 local terms energy: -121.358153 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -751.413716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.413716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.413716 (E_RNA) where: Base-Base interactions energy: -516.578 where: short stacking energy: -226.730 Base-Backbone interact. energy: -1.441 local terms energy: -233.394311 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -755.983182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.983182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.983182 (E_RNA) where: Base-Base interactions energy: -516.003 where: short stacking energy: -226.642 Base-Backbone interact. energy: -1.279 local terms energy: -238.701460 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -691.561633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.561633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.561633 (E_RNA) where: Base-Base interactions energy: -482.179 where: short stacking energy: -216.515 Base-Backbone interact. energy: -1.974 local terms energy: -207.408365 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -686.296935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.296935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.296935 (E_RNA) where: Base-Base interactions energy: -483.257 where: short stacking energy: -206.571 Base-Backbone interact. energy: -1.286 local terms energy: -201.753461 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -652.294756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.294756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.294756 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -218.707 Base-Backbone interact. energy: -0.548 local terms energy: -214.787350 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -67.600 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: 229 Temperature: 1.150000 Total energy: -483.808087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.808087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.808087 (E_RNA) where: Base-Base interactions energy: -309.283 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.684 local terms energy: -173.840240 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -374.909526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.909526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.909526 (E_RNA) where: Base-Base interactions energy: -210.571 where: short stacking energy: -105.225 Base-Backbone interact. energy: 0.539 local terms energy: -164.877387 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -16.486 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -328.318757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.318757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.318757 (E_RNA) where: Base-Base interactions energy: -187.409 where: short stacking energy: -82.160 Base-Backbone interact. energy: -0.613 local terms energy: -140.296229 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -211.702805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.702805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702805 (E_RNA) where: Base-Base interactions energy: -71.200 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.378 local terms energy: -140.124643 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -13.628 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -211.108629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.108629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.108629 (E_RNA) where: Base-Base interactions energy: -84.682 where: short stacking energy: -77.571 Base-Backbone interact. energy: -1.021 local terms energy: -125.406009 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -757.932395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.932395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.932395 (E_RNA) where: Base-Base interactions energy: -513.783 where: short stacking energy: -230.498 Base-Backbone interact. energy: -1.356 local terms energy: -242.792663 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -36.411 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -739.945703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.945703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.945703 (E_RNA) where: Base-Base interactions energy: -505.173 where: short stacking energy: -223.351 Base-Backbone interact. energy: -0.743 local terms energy: -234.029981 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -703.702171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.702171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.702171 (E_RNA) where: Base-Base interactions energy: -467.362 where: short stacking energy: -213.107 Base-Backbone interact. energy: -3.693 local terms energy: -232.646422 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -691.122438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.122438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.122438 (E_RNA) where: Base-Base interactions energy: -484.862 where: short stacking energy: -216.810 Base-Backbone interact. energy: -1.052 local terms energy: -205.208550 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -645.845037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.845037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.845037 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -200.024 Base-Backbone interact. energy: -0.509 local terms energy: -205.098195 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -60.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -518.328543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.328543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.328543 (E_RNA) where: Base-Base interactions energy: -329.767 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.445 local terms energy: -188.116653 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -29.913 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: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -379.884375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.884375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.884375 (E_RNA) where: Base-Base interactions energy: -217.585 where: short stacking energy: -110.033 Base-Backbone interact. energy: -1.124 local terms energy: -161.175241 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -343.487317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.487317 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -100.047 Base-Backbone interact. energy: -1.200 local terms energy: -151.987675 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -272.214001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.214001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.214001 (E_RNA) where: Base-Base interactions energy: -148.546 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.796 local terms energy: -122.872021 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -206.903625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.903625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.903625 (E_RNA) where: Base-Base interactions energy: -79.605 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.769 local terms energy: -126.529471 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -748.050783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.050783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.050783 (E_RNA) where: Base-Base interactions energy: -512.046 where: short stacking energy: -231.311 Base-Backbone interact. energy: -1.676 local terms energy: -234.328939 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -710.425890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.425890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.425890 (E_RNA) where: Base-Base interactions energy: -475.318 where: short stacking energy: -216.947 Base-Backbone interact. energy: 1.309 local terms energy: -236.416869 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -716.705807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.705807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.705807 (E_RNA) where: Base-Base interactions energy: -495.885 where: short stacking energy: -201.539 Base-Backbone interact. energy: -0.312 local terms energy: -220.508343 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -63.397 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -661.566002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.566002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.566002 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -209.553 Base-Backbone interact. energy: -1.478 local terms energy: -227.356986 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -62.874 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -676.155634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.155634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.155634 (E_RNA) where: Base-Base interactions energy: -466.390 where: short stacking energy: -196.108 Base-Backbone interact. energy: 3.181 local terms energy: -212.946061 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -25.213 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -477.374419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.374419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.374419 (E_RNA) where: Base-Base interactions energy: -293.797 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.832 local terms energy: -182.745478 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -33.874 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -435.179622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.179622 (E_RNA) where: Base-Base interactions energy: -278.858 where: short stacking energy: -114.119 Base-Backbone interact. energy: -1.040 local terms energy: -155.281738 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -379.297113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.297113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.297113 (E_RNA) where: Base-Base interactions energy: -217.700 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.514 local terms energy: -161.083066 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -212.160244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.160244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.160244 (E_RNA) where: Base-Base interactions energy: -80.741 where: short stacking energy: -63.376 Base-Backbone interact. energy: 0.175 local terms energy: -131.593969 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: 1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -202.089595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.089595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.089595 (E_RNA) where: Base-Base interactions energy: -75.658 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.290 local terms energy: -126.141009 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -767.854138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.854138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.854138 (E_RNA) where: Base-Base interactions energy: -522.339 where: short stacking energy: -231.676 Base-Backbone interact. energy: -1.918 local terms energy: -243.597981 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -712.041916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.041916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.041916 (E_RNA) where: Base-Base interactions energy: -484.551 where: short stacking energy: -212.483 Base-Backbone interact. energy: -1.658 local terms energy: -225.833679 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -62.748 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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -729.798629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.798629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.798629 (E_RNA) where: Base-Base interactions energy: -488.869 where: short stacking energy: -207.180 Base-Backbone interact. energy: 0.981 local terms energy: -241.910694 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -67.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -653.560031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.560031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.560031 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -200.515 Base-Backbone interact. energy: -0.182 local terms energy: -209.999175 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -683.929149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.929149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.929149 (E_RNA) where: Base-Base interactions energy: -479.216 where: short stacking energy: -200.983 Base-Backbone interact. energy: 1.412 local terms energy: -206.124456 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -512.844123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.844123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.844123 (E_RNA) where: Base-Base interactions energy: -310.787 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.389 local terms energy: -201.667839 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -416.961314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.961314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.961314 (E_RNA) where: Base-Base interactions energy: -255.101 where: short stacking energy: -115.241 Base-Backbone interact. energy: 3.099 local terms energy: -164.959411 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -391.945288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.945288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.945288 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -112.247 Base-Backbone interact. energy: -0.517 local terms energy: -167.325619 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -233.137843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.137843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.137843 (E_RNA) where: Base-Base interactions energy: -104.913 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.677 local terms energy: -127.547906 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -195.469026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.469026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.469026 (E_RNA) where: Base-Base interactions energy: -85.390 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.676 local terms energy: -109.403505 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: 8.998 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: 233 Temperature: 0.900000 Total energy: -775.984214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.984214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.984214 (E_RNA) where: Base-Base interactions energy: -542.548 where: short stacking energy: -233.626 Base-Backbone interact. energy: -0.634 local terms energy: -232.802518 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -29.141 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: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -711.682122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.682122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.682122 (E_RNA) where: Base-Base interactions energy: -476.581 where: short stacking energy: -204.645 Base-Backbone interact. energy: -1.324 local terms energy: -233.777267 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -70.316 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -704.853969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.853969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.853969 (E_RNA) where: Base-Base interactions energy: -470.734 where: short stacking energy: -204.796 Base-Backbone interact. energy: -1.120 local terms energy: -232.999841 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -692.132969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.132969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.132969 (E_RNA) where: Base-Base interactions energy: -489.597 where: short stacking energy: -205.452 Base-Backbone interact. energy: 1.618 local terms energy: -204.154206 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -57.195 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: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -627.561775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.561775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.561775 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -189.560 Base-Backbone interact. energy: -0.236 local terms energy: -207.651511 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -57.947 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: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -527.646856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.646856 (E_RNA) where: Base-Base interactions energy: -325.024 where: short stacking energy: -163.878 Base-Backbone interact. energy: -1.776 local terms energy: -200.846157 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -42.569 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -420.681678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.681678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.681678 (E_RNA) where: Base-Base interactions energy: -254.370 where: short stacking energy: -131.459 Base-Backbone interact. energy: -1.507 local terms energy: -164.804736 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -361.824299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.824299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.824299 (E_RNA) where: Base-Base interactions energy: -192.212 where: short stacking energy: -109.633 Base-Backbone interact. energy: -0.400 local terms energy: -169.212718 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -201.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.959721 (E_RNA) where: Base-Base interactions energy: -74.008 where: short stacking energy: -50.630 Base-Backbone interact. energy: 0.306 local terms energy: -128.257778 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: 8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -179.862120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.862120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.862120 (E_RNA) where: Base-Base interactions energy: -67.176 where: short stacking energy: -59.930 Base-Backbone interact. energy: 2.129 local terms energy: -114.815095 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: 5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -766.040061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.040061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.040061 (E_RNA) where: Base-Base interactions energy: -523.230 where: short stacking energy: -220.256 Base-Backbone interact. energy: -0.905 local terms energy: -241.905826 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -65.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -709.353122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.353122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.353122 (E_RNA) where: Base-Base interactions energy: -479.253 where: short stacking energy: -207.716 Base-Backbone interact. energy: -0.445 local terms energy: -229.655223 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -691.187248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.187248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.187248 (E_RNA) where: Base-Base interactions energy: -466.208 where: short stacking energy: -219.257 Base-Backbone interact. energy: -1.343 local terms energy: -223.636229 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -63.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -641.285159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.285159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.285159 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -188.414 Base-Backbone interact. energy: -0.883 local terms energy: -199.740220 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -56.652 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -626.881764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.881764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.881764 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -191.745 Base-Backbone interact. energy: -0.788 local terms energy: -198.758106 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -539.423762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.423762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423762 (E_RNA) where: Base-Base interactions energy: -334.189 where: short stacking energy: -178.294 Base-Backbone interact. energy: 0.330 local terms energy: -205.565243 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -48.915 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -415.667018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.667018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.667018 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -140.505 Base-Backbone interact. energy: 0.176 local terms energy: -160.620095 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -22.488 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -336.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.748042 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -84.079 Base-Backbone interact. energy: -0.159 local terms energy: -152.304913 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -203.150237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.150237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.150237 (E_RNA) where: Base-Base interactions energy: -80.704 where: short stacking energy: -77.485 Base-Backbone interact. energy: 0.444 local terms energy: -122.889418 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: 5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -195.929658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.929658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.929658 (E_RNA) where: Base-Base interactions energy: -63.293 where: short stacking energy: -63.293 Base-Backbone interact. energy: 1.717 local terms energy: -134.353783 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -760.472894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.472894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.472894 (E_RNA) where: Base-Base interactions energy: -528.358 where: short stacking energy: -227.866 Base-Backbone interact. energy: -1.064 local terms energy: -231.051653 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -66.588 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -708.447564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.447564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.447564 (E_RNA) where: Base-Base interactions energy: -476.413 where: short stacking energy: -195.498 Base-Backbone interact. energy: -0.827 local terms energy: -231.207497 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -703.296773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.296773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.296773 (E_RNA) where: Base-Base interactions energy: -488.200 where: short stacking energy: -205.222 Base-Backbone interact. energy: -1.742 local terms energy: -213.354197 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -35.750 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -674.558721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.558721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.558721 (E_RNA) where: Base-Base interactions energy: -470.689 where: short stacking energy: -189.989 Base-Backbone interact. energy: 1.824 local terms energy: -205.693749 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -623.553711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.553711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.553711 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -175.289 Base-Backbone interact. energy: -1.047 local terms energy: -201.920347 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.593 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -470.058797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.058797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.058797 (E_RNA) where: Base-Base interactions energy: -296.930 where: short stacking energy: -129.696 Base-Backbone interact. energy: -1.110 local terms energy: -172.018817 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -423.111698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.111698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.111698 (E_RNA) where: Base-Base interactions energy: -247.605 where: short stacking energy: -131.867 Base-Backbone interact. energy: -1.116 local terms energy: -174.390531 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -30.766 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -223.832617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.832617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.832617 (E_RNA) where: Base-Base interactions energy: -78.039 where: short stacking energy: -77.789 Base-Backbone interact. energy: -0.362 local terms energy: -145.431988 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -308.391133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.391133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.391133 (E_RNA) where: Base-Base interactions energy: -171.134 where: short stacking energy: -90.265 Base-Backbone interact. energy: 2.657 local terms energy: -139.913687 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -201.145521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.145521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.145521 (E_RNA) where: Base-Base interactions energy: -71.461 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.372 local terms energy: -129.312089 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -4.494 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -763.244458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.244458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.244458 (E_RNA) where: Base-Base interactions energy: -524.814 where: short stacking energy: -233.700 Base-Backbone interact. energy: -1.111 local terms energy: -237.319341 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -727.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.704388 (E_RNA) where: Base-Base interactions energy: -501.366 where: short stacking energy: -215.015 Base-Backbone interact. energy: 0.474 local terms energy: -226.811769 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -693.242439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.242439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.242439 (E_RNA) where: Base-Base interactions energy: -479.995 where: short stacking energy: -217.346 Base-Backbone interact. energy: 0.164 local terms energy: -213.411544 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -681.948239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.948239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.948239 (E_RNA) where: Base-Base interactions energy: -478.808 where: short stacking energy: -205.480 Base-Backbone interact. energy: 2.576 local terms energy: -205.716525 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -642.587259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.587259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.587259 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -193.892 Base-Backbone interact. energy: -0.306 local terms energy: -218.883762 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -460.907393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.907393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.907393 (E_RNA) where: Base-Base interactions energy: -283.860 where: short stacking energy: -146.458 Base-Backbone interact. energy: -2.397 local terms energy: -174.649990 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -23.716 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: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -414.541039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.541039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.541039 (E_RNA) where: Base-Base interactions energy: -250.697 where: short stacking energy: -128.068 Base-Backbone interact. energy: -1.099 local terms energy: -162.745478 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -214.850230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.850230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.850230 (E_RNA) where: Base-Base interactions energy: -95.780 where: short stacking energy: -68.293 Base-Backbone interact. energy: -1.216 local terms energy: -117.853856 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: 1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -337.818492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.818492 (E_RNA) where: Base-Base interactions energy: -187.862 where: short stacking energy: -88.616 Base-Backbone interact. energy: -0.345 local terms energy: -149.611894 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -194.907158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.907158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.907158 (E_RNA) where: Base-Base interactions energy: -76.500 where: short stacking energy: -60.205 Base-Backbone interact. energy: -1.205 local terms energy: -117.202103 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: 1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -750.284411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.284411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.284411 (E_RNA) where: Base-Base interactions energy: -509.647 where: short stacking energy: -220.726 Base-Backbone interact. energy: -0.022 local terms energy: -240.615467 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -62.819 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: 237 Temperature: 0.950000 Total energy: -725.714095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.714095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.714095 (E_RNA) where: Base-Base interactions energy: -501.481 where: short stacking energy: -219.562 Base-Backbone interact. energy: -1.179 local terms energy: -223.054591 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -698.011466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.011466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.011466 (E_RNA) where: Base-Base interactions energy: -455.187 where: short stacking energy: -207.505 Base-Backbone interact. energy: 0.030 local terms energy: -242.855031 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -63.426 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -680.787148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.787148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.787148 (E_RNA) where: Base-Base interactions energy: -462.809 where: short stacking energy: -201.328 Base-Backbone interact. energy: -1.435 local terms energy: -216.543012 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -632.971925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.971925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.971925 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -190.081 Base-Backbone interact. energy: -0.615 local terms energy: -191.377442 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -484.733316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.733316 (E_RNA) where: Base-Base interactions energy: -297.768 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.728 local terms energy: -186.237056 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -33.711 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: 237 Temperature: 1.200000 Total energy: -421.406037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.406037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.406037 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -112.342 Base-Backbone interact. energy: 2.438 local terms energy: -167.101830 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -337.183571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.183571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.183571 (E_RNA) where: Base-Base interactions energy: -182.169 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.963 local terms energy: -154.051035 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -11.228 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -220.814531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.814531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.814531 (E_RNA) where: Base-Base interactions energy: -82.660 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.614 local terms energy: -137.541278 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.229 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -181.613785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.613785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.613785 (E_RNA) where: Base-Base interactions energy: -65.765 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.325 local terms energy: -115.523915 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: 9.626 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -744.350630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.350630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.350630 (E_RNA) where: Base-Base interactions energy: -512.204 where: short stacking energy: -224.365 Base-Backbone interact. energy: -0.338 local terms energy: -231.808588 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -728.064146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.064146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.064146 (E_RNA) where: Base-Base interactions energy: -508.411 where: short stacking energy: -218.219 Base-Backbone interact. energy: 1.572 local terms energy: -221.224622 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -59.964 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -698.369113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.369113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.369113 (E_RNA) where: Base-Base interactions energy: -476.453 where: short stacking energy: -195.104 Base-Backbone interact. energy: -1.647 local terms energy: -220.268987 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -54.865 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -696.080608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.080608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.080608 (E_RNA) where: Base-Base interactions energy: -465.190 where: short stacking energy: -197.878 Base-Backbone interact. energy: -1.311 local terms energy: -229.580223 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -57.946 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -635.912947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.912947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.912947 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -199.712 Base-Backbone interact. energy: -0.587 local terms energy: -219.931362 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -59.402 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -498.654444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.654444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.654444 (E_RNA) where: Base-Base interactions energy: -326.424 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.436 local terms energy: -171.794290 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -421.712523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.712523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.712523 (E_RNA) where: Base-Base interactions energy: -265.148 where: short stacking energy: -137.223 Base-Backbone interact. energy: -1.114 local terms energy: -155.450347 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -344.092411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.092411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.092411 (E_RNA) where: Base-Base interactions energy: -188.427 where: short stacking energy: -107.097 Base-Backbone interact. energy: 2.932 local terms energy: -158.597770 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -203.479523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.479523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.479523 (E_RNA) where: Base-Base interactions energy: -77.857 where: short stacking energy: -60.495 Base-Backbone interact. energy: -1.235 local terms energy: -124.388094 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -202.309459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.309459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.309459 (E_RNA) where: Base-Base interactions energy: -72.204 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.220 local terms energy: -129.884911 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -746.399493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.399493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.399493 (E_RNA) where: Base-Base interactions energy: -506.908 where: short stacking energy: -223.933 Base-Backbone interact. energy: -0.078 local terms energy: -239.413504 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -742.940274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.940274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.940274 (E_RNA) where: Base-Base interactions energy: -514.581 where: short stacking energy: -208.892 Base-Backbone interact. energy: 0.796 local terms energy: -229.155801 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -688.625392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.625392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.625392 (E_RNA) where: Base-Base interactions energy: -488.786 where: short stacking energy: -210.805 Base-Backbone interact. energy: -1.955 local terms energy: -197.884087 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -655.852362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.852362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.852362 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -202.188 Base-Backbone interact. energy: -0.209 local terms energy: -225.573209 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -666.526185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.526185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.526185 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -187.480 Base-Backbone interact. energy: -1.387 local terms energy: -215.904749 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -51.354 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -547.982035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982035 (E_RNA) where: Base-Base interactions energy: -347.591 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.520 local terms energy: -199.870960 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -416.969221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.969221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.969221 (E_RNA) where: Base-Base interactions energy: -263.187 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.468 local terms energy: -153.313555 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -27.983 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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -388.149646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.149646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.149646 (E_RNA) where: Base-Base interactions energy: -249.848 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.861 local terms energy: -137.440574 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -16.843 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -201.653667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.653667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.653667 (E_RNA) where: Base-Base interactions energy: -51.849 where: short stacking energy: -39.251 Base-Backbone interact. energy: -1.500 local terms energy: -148.304340 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -181.419335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.419335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.419335 (E_RNA) where: Base-Base interactions energy: -65.027 where: short stacking energy: -45.283 Base-Backbone interact. energy: 0.308 local terms energy: -116.700196 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: 5.545 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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -745.062314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.062314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.062314 (E_RNA) where: Base-Base interactions energy: -507.861 where: short stacking energy: -222.198 Base-Backbone interact. energy: -0.821 local terms energy: -236.380784 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -752.320784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.320784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.320784 (E_RNA) where: Base-Base interactions energy: -516.674 where: short stacking energy: -233.130 Base-Backbone interact. energy: 2.176 local terms energy: -237.822236 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -673.769637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.769637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.769637 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -208.108 Base-Backbone interact. energy: 0.004 local terms energy: -218.736039 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -65.176 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -678.886994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.886994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.886994 (E_RNA) where: Base-Base interactions energy: -459.949 where: short stacking energy: -192.865 Base-Backbone interact. energy: -0.428 local terms energy: -218.510039 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -58.335 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: 240 Temperature: 1.100000 Total energy: -664.762451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.762451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.762451 (E_RNA) where: Base-Base interactions energy: -444.541 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.193 local terms energy: -220.027968 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -55.095 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -555.070507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070507 (E_RNA) where: Base-Base interactions energy: -355.478 where: short stacking energy: -170.019 Base-Backbone interact. energy: -1.141 local terms energy: -198.451409 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -440.891099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.891099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.891099 (E_RNA) where: Base-Base interactions energy: -275.818 where: short stacking energy: -128.686 Base-Backbone interact. energy: 0.340 local terms energy: -165.412687 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -370.069858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.069858 (E_RNA) where: Base-Base interactions energy: -200.178 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.948 local terms energy: -168.944509 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -201.080369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.080369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.080369 (E_RNA) where: Base-Base interactions energy: -86.150 where: short stacking energy: -60.848 Base-Backbone interact. energy: -0.595 local terms energy: -114.335244 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: 12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -194.551368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.551368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.551368 (E_RNA) where: Base-Base interactions energy: -74.217 where: short stacking energy: -65.605 Base-Backbone interact. energy: -1.138 local terms energy: -119.197008 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -23.777 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -750.017992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.017992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.017992 (E_RNA) where: Base-Base interactions energy: -497.326 where: short stacking energy: -218.447 Base-Backbone interact. energy: -0.470 local terms energy: -252.221290 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -68.162 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -745.322230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.322230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.322230 (E_RNA) where: Base-Base interactions energy: -523.261 where: short stacking energy: -229.362 Base-Backbone interact. energy: -1.341 local terms energy: -220.720329 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -60.534 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -699.979243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.979243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.979243 (E_RNA) where: Base-Base interactions energy: -470.273 where: short stacking energy: -210.939 Base-Backbone interact. energy: -0.307 local terms energy: -229.398288 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -683.264567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.264567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.264567 (E_RNA) where: Base-Base interactions energy: -468.425 where: short stacking energy: -201.416 Base-Backbone interact. energy: -1.104 local terms energy: -213.734685 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -56.043 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -686.956617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.956617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.956617 (E_RNA) where: Base-Base interactions energy: -471.326 where: short stacking energy: -191.634 Base-Backbone interact. energy: -1.329 local terms energy: -214.302082 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -521.069020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.069020 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -155.256 Base-Backbone interact. energy: -1.255 local terms energy: -184.437358 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -433.757030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.757030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.757030 (E_RNA) where: Base-Base interactions energy: -260.047 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.520 local terms energy: -173.189994 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -353.352159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.352159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.352159 (E_RNA) where: Base-Base interactions energy: -194.177 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.357 local terms energy: -158.818496 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -24.632 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -206.722935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.722935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.722935 (E_RNA) where: Base-Base interactions energy: -93.138 where: short stacking energy: -76.304 Base-Backbone interact. energy: 1.200 local terms energy: -114.785240 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -180.457224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.457224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.457224 (E_RNA) where: Base-Base interactions energy: -69.814 where: short stacking energy: -61.430 Base-Backbone interact. energy: -2.107 local terms energy: -108.536221 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: 7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -743.496113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.496113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.496113 (E_RNA) where: Base-Base interactions energy: -507.967 where: short stacking energy: -233.248 Base-Backbone interact. energy: 0.339 local terms energy: -235.867825 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -65.165 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -745.646819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.646819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.646819 (E_RNA) where: Base-Base interactions energy: -504.289 where: short stacking energy: -224.453 Base-Backbone interact. energy: -0.886 local terms energy: -240.471709 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -677.256002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.256002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.256002 (E_RNA) where: Base-Base interactions energy: -452.579 where: short stacking energy: -212.093 Base-Backbone interact. energy: -0.624 local terms energy: -224.052443 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -67.225 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -676.028004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.028004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.028004 (E_RNA) where: Base-Base interactions energy: -473.599 where: short stacking energy: -196.440 Base-Backbone interact. energy: -1.195 local terms energy: -201.233568 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -625.737934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.737934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.737934 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.747 local terms energy: -202.803319 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -34.567 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -537.775639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.775639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775639 (E_RNA) where: Base-Base interactions energy: -343.494 where: short stacking energy: -157.976 Base-Backbone interact. energy: 0.351 local terms energy: -194.632648 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -40.563 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -443.039785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.039785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.039785 (E_RNA) where: Base-Base interactions energy: -276.396 where: short stacking energy: -131.230 Base-Backbone interact. energy: -1.807 local terms energy: -164.836907 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -18.755 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -346.459183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.459183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.459183 (E_RNA) where: Base-Base interactions energy: -179.812 where: short stacking energy: -93.301 Base-Backbone interact. energy: 2.134 local terms energy: -168.781506 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -220.404717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.404717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.404717 (E_RNA) where: Base-Base interactions energy: -97.766 where: short stacking energy: -73.100 Base-Backbone interact. energy: 0.001 local terms energy: -122.640349 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -5.701 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -208.334612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334612 (E_RNA) where: Base-Base interactions energy: -67.889 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.698 local terms energy: -139.747177 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -754.896749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.896749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.896749 (E_RNA) where: Base-Base interactions energy: -517.884 where: short stacking energy: -226.626 Base-Backbone interact. energy: 0.436 local terms energy: -237.449268 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -66.698 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: 243 Temperature: 0.950000 Total energy: -740.755020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.755020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.755020 (E_RNA) where: Base-Base interactions energy: -507.316 where: short stacking energy: -223.969 Base-Backbone interact. energy: -0.554 local terms energy: -232.885085 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -62.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -675.831087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.831087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.831087 (E_RNA) where: Base-Base interactions energy: -469.062 where: short stacking energy: -218.261 Base-Backbone interact. energy: 0.819 local terms energy: -207.587168 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -660.979084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.979084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.979084 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -186.704 Base-Backbone interact. energy: -0.915 local terms energy: -227.021889 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -643.511504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.511504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.511504 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -184.259 Base-Backbone interact. energy: -1.664 local terms energy: -195.519168 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -46.897 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -490.706639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.706639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.706639 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.533 local terms energy: -178.584865 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -22.621 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -435.976266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.976266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.976266 (E_RNA) where: Base-Base interactions energy: -277.423 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.721 local terms energy: -157.832895 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -336.196923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.196923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.196923 (E_RNA) where: Base-Base interactions energy: -189.217 where: short stacking energy: -98.634 Base-Backbone interact. energy: 0.393 local terms energy: -147.372925 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -16.537 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: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -264.296105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.296105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.296105 (E_RNA) where: Base-Base interactions energy: -114.322 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.725 local terms energy: -149.248603 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -201.445156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.445156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.445156 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -44.596 Base-Backbone interact. energy: 1.928 local terms energy: -146.372726 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -757.574247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.574247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.574247 (E_RNA) where: Base-Base interactions energy: -522.419 where: short stacking energy: -232.364 Base-Backbone interact. energy: -1.956 local terms energy: -233.198439 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -62.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -744.963262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.963262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.963262 (E_RNA) where: Base-Base interactions energy: -502.851 where: short stacking energy: -218.079 Base-Backbone interact. energy: -2.080 local terms energy: -240.032405 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -70.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -698.690130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.690130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.690130 (E_RNA) where: Base-Base interactions energy: -478.534 where: short stacking energy: -217.482 Base-Backbone interact. energy: -0.352 local terms energy: -219.803526 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -72.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -663.082845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.082845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.082845 (E_RNA) where: Base-Base interactions energy: -449.811 where: short stacking energy: -191.957 Base-Backbone interact. energy: -0.644 local terms energy: -212.628405 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -668.378358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.378358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.378358 (E_RNA) where: Base-Base interactions energy: -460.681 where: short stacking energy: -190.701 Base-Backbone interact. energy: -1.922 local terms energy: -205.775578 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -526.640178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.640178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640178 (E_RNA) where: Base-Base interactions energy: -336.075 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.909 local terms energy: -189.656066 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -40.080 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -428.298076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.298076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.298076 (E_RNA) where: Base-Base interactions energy: -260.826 where: short stacking energy: -134.955 Base-Backbone interact. energy: 0.357 local terms energy: -167.829389 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -384.321002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.321002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.321002 (E_RNA) where: Base-Base interactions energy: -225.400 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.540 local terms energy: -158.381311 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -20.223 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: 244 Temperature: 1.300000 Total energy: -198.251740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.251740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.251740 (E_RNA) where: Base-Base interactions energy: -61.909 where: short stacking energy: -60.752 Base-Backbone interact. energy: 0.329 local terms energy: -136.672101 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -191.855891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.855891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.855891 (E_RNA) where: Base-Base interactions energy: -61.559 where: short stacking energy: -54.627 Base-Backbone interact. energy: -1.137 local terms energy: -129.158920 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -740.953679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.953679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.953679 (E_RNA) where: Base-Base interactions energy: -502.739 where: short stacking energy: -229.263 Base-Backbone interact. energy: -0.566 local terms energy: -237.648166 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -767.038925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.038925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.038925 (E_RNA) where: Base-Base interactions energy: -524.970 where: short stacking energy: -225.097 Base-Backbone interact. energy: -1.576 local terms energy: -240.493003 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -688.701544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.701544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.701544 (E_RNA) where: Base-Base interactions energy: -464.337 where: short stacking energy: -213.858 Base-Backbone interact. energy: 0.232 local terms energy: -224.596794 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -63.936 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -661.397697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.397697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.397697 (E_RNA) where: Base-Base interactions energy: -459.448 where: short stacking energy: -199.373 Base-Backbone interact. energy: -1.416 local terms energy: -200.533328 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -647.936059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.936059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.936059 (E_RNA) where: Base-Base interactions energy: -450.120 where: short stacking energy: -190.999 Base-Backbone interact. energy: 0.838 local terms energy: -198.653961 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.277 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -505.909705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.909705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.909705 (E_RNA) where: Base-Base interactions energy: -321.462 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.401 local terms energy: -184.046972 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -43.408 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -429.923573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.923573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.923573 (E_RNA) where: Base-Base interactions energy: -249.734 where: short stacking energy: -118.633 Base-Backbone interact. energy: 5.338 local terms energy: -185.527650 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -346.574884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.574884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.574884 (E_RNA) where: Base-Base interactions energy: -199.885 where: short stacking energy: -109.037 Base-Backbone interact. energy: -0.910 local terms energy: -145.779007 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -22.109 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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -231.638168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.638168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.638168 (E_RNA) where: Base-Base interactions energy: -106.936 where: short stacking energy: -72.720 Base-Backbone interact. energy: 0.150 local terms energy: -124.852355 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -214.444710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.444710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.444710 (E_RNA) where: Base-Base interactions energy: -102.784 where: short stacking energy: -60.073 Base-Backbone interact. energy: 1.004 local terms energy: -112.664235 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: 3.115 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: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -767.018231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.018231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.018231 (E_RNA) where: Base-Base interactions energy: -525.042 where: short stacking energy: -233.700 Base-Backbone interact. energy: -0.528 local terms energy: -241.448423 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -34.274 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -729.595530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.595530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.595530 (E_RNA) where: Base-Base interactions energy: -500.109 where: short stacking energy: -211.545 Base-Backbone interact. energy: -0.447 local terms energy: -229.039748 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -692.637627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.637627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.637627 (E_RNA) where: Base-Base interactions energy: -456.550 where: short stacking energy: -208.777 Base-Backbone interact. energy: -0.624 local terms energy: -235.463957 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -30.390 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: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -685.226047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.226047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.226047 (E_RNA) where: Base-Base interactions energy: -478.579 where: short stacking energy: -201.485 Base-Backbone interact. energy: 0.934 local terms energy: -207.580983 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -28.753 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -642.038565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.038565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.038565 (E_RNA) where: Base-Base interactions energy: -447.520 where: short stacking energy: -210.027 Base-Backbone interact. energy: -0.263 local terms energy: -194.255759 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -54.337 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -513.064247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.064247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.064247 (E_RNA) where: Base-Base interactions energy: -319.216 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.340 local terms energy: -193.508331 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -418.554930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.554930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.554930 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.885 local terms energy: -158.480722 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -347.965077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.965077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.965077 (E_RNA) where: Base-Base interactions energy: -183.599 where: short stacking energy: -103.199 Base-Backbone interact. energy: -0.716 local terms energy: -163.650379 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -191.481156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.481156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.481156 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -66.315 Base-Backbone interact. energy: -1.917 local terms energy: -117.192815 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -198.364371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.364371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.364371 (E_RNA) where: Base-Base interactions energy: -60.829 where: short stacking energy: -58.981 Base-Backbone interact. energy: -0.515 local terms energy: -137.020111 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -20.403 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: 247 Temperature: 0.900000 Total energy: -757.434231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.434231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.434231 (E_RNA) where: Base-Base interactions energy: -532.843 where: short stacking energy: -229.797 Base-Backbone interact. energy: 3.615 local terms energy: -228.206272 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -27.295 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: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -696.954357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.954357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.954357 (E_RNA) where: Base-Base interactions energy: -463.588 where: short stacking energy: -198.380 Base-Backbone interact. energy: -0.541 local terms energy: -232.825240 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -714.841794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.841794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.841794 (E_RNA) where: Base-Base interactions energy: -492.977 where: short stacking energy: -204.499 Base-Backbone interact. energy: -0.122 local terms energy: -221.743055 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -62.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -683.385929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.385929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.385929 (E_RNA) where: Base-Base interactions energy: -459.395 where: short stacking energy: -196.818 Base-Backbone interact. energy: -0.904 local terms energy: -223.087130 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -656.446599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.446599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.446599 (E_RNA) where: Base-Base interactions energy: -445.681 where: short stacking energy: -187.772 Base-Backbone interact. energy: -0.518 local terms energy: -210.247719 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -492.604217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.604217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.604217 (E_RNA) where: Base-Base interactions energy: -300.486 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.332 local terms energy: -191.785809 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -409.410548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.410548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.410548 (E_RNA) where: Base-Base interactions energy: -256.725 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.994 local terms energy: -151.690750 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -333.997737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.997737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.997737 (E_RNA) where: Base-Base interactions energy: -202.361 where: short stacking energy: -97.060 Base-Backbone interact. energy: 1.838 local terms energy: -133.474424 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -197.707689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.707689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.707689 (E_RNA) where: Base-Base interactions energy: -73.132 where: short stacking energy: -54.680 Base-Backbone interact. energy: -1.138 local terms energy: -123.437599 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: 6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -221.399583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.399583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.399583 (E_RNA) where: Base-Base interactions energy: -108.733 where: short stacking energy: -53.943 Base-Backbone interact. energy: 1.015 local terms energy: -113.682093 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: 12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -755.622414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.622414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.622414 (E_RNA) where: Base-Base interactions energy: -517.460 where: short stacking energy: -224.475 Base-Backbone interact. energy: -1.788 local terms energy: -236.374984 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -65.006 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: 248 Temperature: 0.950000 Total energy: -711.256023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.256023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.256023 (E_RNA) where: Base-Base interactions energy: -486.848 where: short stacking energy: -218.963 Base-Backbone interact. energy: -0.231 local terms energy: -224.177134 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -27.193 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -695.839171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.839171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.839171 (E_RNA) where: Base-Base interactions energy: -465.892 where: short stacking energy: -209.609 Base-Backbone interact. energy: 0.808 local terms energy: -230.755058 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -64.471 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -699.318836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.318836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.318836 (E_RNA) where: Base-Base interactions energy: -489.958 where: short stacking energy: -214.724 Base-Backbone interact. energy: -0.409 local terms energy: -208.951962 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -635.119211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.119211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.119211 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -183.424 Base-Backbone interact. energy: -1.348 local terms energy: -191.016284 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -497.942308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.942308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942308 (E_RNA) where: Base-Base interactions energy: -324.458 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.109 local terms energy: -173.375251 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -354.196978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.196978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.196978 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -112.263 Base-Backbone interact. energy: 0.060 local terms energy: -155.793353 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -398.749183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.749183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.749183 (E_RNA) where: Base-Base interactions energy: -244.542 where: short stacking energy: -122.117 Base-Backbone interact. energy: 0.003 local terms energy: -154.210522 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -25.378 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -218.668954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.668954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.668954 (E_RNA) where: Base-Base interactions energy: -96.869 where: short stacking energy: -79.842 Base-Backbone interact. energy: -1.301 local terms energy: -120.499302 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -7.348 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -199.784777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.784777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.784777 (E_RNA) where: Base-Base interactions energy: -77.326 where: short stacking energy: -61.299 Base-Backbone interact. energy: 1.286 local terms energy: -123.743973 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: 7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -772.064949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.064949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.064949 (E_RNA) where: Base-Base interactions energy: -523.859 where: short stacking energy: -223.667 Base-Backbone interact. energy: -2.979 local terms energy: -245.226895 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -34.953 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -709.795090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.795090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.795090 (E_RNA) where: Base-Base interactions energy: -478.347 where: short stacking energy: -209.383 Base-Backbone interact. energy: -1.449 local terms energy: -229.999639 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -694.707392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.707392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.707392 (E_RNA) where: Base-Base interactions energy: -457.419 where: short stacking energy: -196.789 Base-Backbone interact. energy: -1.144 local terms energy: -236.144897 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -697.473782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.473782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.473782 (E_RNA) where: Base-Base interactions energy: -466.717 where: short stacking energy: -198.726 Base-Backbone interact. energy: -2.352 local terms energy: -228.405404 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -641.445051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.445051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.445051 (E_RNA) where: Base-Base interactions energy: -453.812 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.833 local terms energy: -186.799469 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -44.554 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -492.182082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.182082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.182082 (E_RNA) where: Base-Base interactions energy: -324.103 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.683 local terms energy: -167.395817 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -39.408 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -366.366686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.366686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.366686 (E_RNA) where: Base-Base interactions energy: -222.951 where: short stacking energy: -127.491 Base-Backbone interact. energy: -0.697 local terms energy: -142.718080 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -389.125138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.125138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125138 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -109.104 Base-Backbone interact. energy: 1.949 local terms energy: -168.479815 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -14.378 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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -234.432038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.432038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.432038 (E_RNA) where: Base-Base interactions energy: -100.255 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.314 local terms energy: -133.863460 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -0.889 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: 249 Temperature: 1.350000 Total energy: -207.739241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.739241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.739241 (E_RNA) where: Base-Base interactions energy: -69.616 where: short stacking energy: -60.766 Base-Backbone interact. energy: -0.305 local terms energy: -137.817908 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -752.512998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.512998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.512998 (E_RNA) where: Base-Base interactions energy: -514.663 where: short stacking energy: -217.847 Base-Backbone interact. energy: -0.578 local terms energy: -237.271738 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -64.268 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -740.332852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.332852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.332852 (E_RNA) where: Base-Base interactions energy: -497.456 where: short stacking energy: -223.862 Base-Backbone interact. energy: -0.267 local terms energy: -242.610458 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -63.637 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -723.330510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.330510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.330510 (E_RNA) where: Base-Base interactions energy: -494.108 where: short stacking energy: -212.326 Base-Backbone interact. energy: -0.736 local terms energy: -228.486300 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -660.665887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.665887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.665887 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.362 local terms energy: -218.418124 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -660.286754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.286754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.286754 (E_RNA) where: Base-Base interactions energy: -462.034 where: short stacking energy: -188.833 Base-Backbone interact. energy: 3.611 local terms energy: -201.863286 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -48.407 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -509.786470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.786470 (E_RNA) where: Base-Base interactions energy: -321.183 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.339 local terms energy: -188.264550 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -40.631 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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -398.962567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.962567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.962567 (E_RNA) where: Base-Base interactions energy: -241.069 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.238 local terms energy: -157.655336 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -368.809817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.809817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.809817 (E_RNA) where: Base-Base interactions energy: -215.162 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.526 local terms energy: -153.121264 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -11.989 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: 250 Temperature: 1.300000 Total energy: -224.826382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.826382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.826382 (E_RNA) where: Base-Base interactions energy: -73.053 where: short stacking energy: -64.500 Base-Backbone interact. energy: -0.359 local terms energy: -151.414621 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -194.272169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.272169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.272169 (E_RNA) where: Base-Base interactions energy: -59.159 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.319 local terms energy: -134.794308 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -768.876442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.876442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.876442 (E_RNA) where: Base-Base interactions energy: -532.353 where: short stacking energy: -225.453 Base-Backbone interact. energy: -1.737 local terms energy: -234.786230 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -729.189284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.189284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.189284 (E_RNA) where: Base-Base interactions energy: -488.904 where: short stacking energy: -214.675 Base-Backbone interact. energy: -1.279 local terms energy: -239.006596 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -36.717 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -714.561060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.561060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.561060 (E_RNA) where: Base-Base interactions energy: -493.039 where: short stacking energy: -215.336 Base-Backbone interact. energy: -0.408 local terms energy: -221.113913 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -685.901180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.901180 (E_RNA) where: Base-Base interactions energy: -469.190 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.518 local terms energy: -216.192482 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -644.173379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.173379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.173379 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -191.203 Base-Backbone interact. energy: 0.363 local terms energy: -214.745938 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -539.823272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.823272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.823272 (E_RNA) where: Base-Base interactions energy: -349.357 where: short stacking energy: -183.650 Base-Backbone interact. energy: 0.102 local terms energy: -190.568517 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -406.084420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.084420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.084420 (E_RNA) where: Base-Base interactions energy: -238.799 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.725 local terms energy: -166.560212 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -23.434 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -356.668819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.668819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.668819 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -106.811 Base-Backbone interact. energy: -1.716 local terms energy: -132.699912 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -216.074059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.074059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.074059 (E_RNA) where: Base-Base interactions energy: -83.062 where: short stacking energy: -61.161 Base-Backbone interact. energy: 1.527 local terms energy: -134.538951 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -1.414 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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -212.396598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.396598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.396598 (E_RNA) where: Base-Base interactions energy: -85.124 where: short stacking energy: -71.609 Base-Backbone interact. energy: 1.575 local terms energy: -128.847258 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -754.916554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.916554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.916554 (E_RNA) where: Base-Base interactions energy: -519.561 where: short stacking energy: -218.167 Base-Backbone interact. energy: -2.028 local terms energy: -233.327807 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -732.593762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.593762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.593762 (E_RNA) where: Base-Base interactions energy: -503.931 where: short stacking energy: -220.750 Base-Backbone interact. energy: -0.883 local terms energy: -227.779588 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -31.205 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -725.798064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.798064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.798064 (E_RNA) where: Base-Base interactions energy: -492.170 where: short stacking energy: -214.511 Base-Backbone interact. energy: -2.014 local terms energy: -231.613997 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -661.367493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.367493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.367493 (E_RNA) where: Base-Base interactions energy: -460.074 where: short stacking energy: -193.667 Base-Backbone interact. energy: 0.143 local terms energy: -201.436187 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -634.279585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.279585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.279585 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -197.170 Base-Backbone interact. energy: -0.224 local terms energy: -202.856087 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -535.918314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.918314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918314 (E_RNA) where: Base-Base interactions energy: -339.024 where: short stacking energy: -169.646 Base-Backbone interact. energy: -1.138 local terms energy: -195.756478 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -406.599888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.599888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.599888 (E_RNA) where: Base-Base interactions energy: -250.471 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.014 local terms energy: -156.114323 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -321.376060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.376060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376060 (E_RNA) where: Base-Base interactions energy: -168.484 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.373 local terms energy: -152.519377 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -198.437097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.437097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.437097 (E_RNA) where: Base-Base interactions energy: -65.793 where: short stacking energy: -52.263 Base-Backbone interact. energy: -1.108 local terms energy: -131.536431 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: 3.897 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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -193.782284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.782284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.782284 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -54.265 Base-Backbone interact. energy: 2.510 local terms energy: -127.045807 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: 7.801 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: 253 Temperature: 0.900000 Total energy: -732.738397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.738397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.738397 (E_RNA) where: Base-Base interactions energy: -504.095 where: short stacking energy: -198.689 Base-Backbone interact. energy: -1.498 local terms energy: -227.146119 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -730.501436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.501436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.501436 (E_RNA) where: Base-Base interactions energy: -504.090 where: short stacking energy: -221.206 Base-Backbone interact. energy: -1.082 local terms energy: -225.329158 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -31.471 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -707.444197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.444197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.444197 (E_RNA) where: Base-Base interactions energy: -478.817 where: short stacking energy: -200.945 Base-Backbone interact. energy: -2.331 local terms energy: -226.296941 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -652.734093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.734093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.734093 (E_RNA) where: Base-Base interactions energy: -459.433 where: short stacking energy: -190.223 Base-Backbone interact. energy: 0.555 local terms energy: -193.855430 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -51.774 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: 253 Temperature: 1.100000 Total energy: -622.318221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.318221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.318221 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -192.250 Base-Backbone interact. energy: 2.918 local terms energy: -203.838271 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -535.743707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.743707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743707 (E_RNA) where: Base-Base interactions energy: -337.017 where: short stacking energy: -168.407 Base-Backbone interact. energy: 0.210 local terms energy: -198.936683 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -417.825568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.825568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.825568 (E_RNA) where: Base-Base interactions energy: -242.360 where: short stacking energy: -119.159 Base-Backbone interact. energy: -1.307 local terms energy: -174.158808 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -10.984 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -331.146250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.146250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.146250 (E_RNA) where: Base-Base interactions energy: -177.640 where: short stacking energy: -108.362 Base-Backbone interact. energy: -0.832 local terms energy: -152.674823 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -192.918512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.918512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.918512 (E_RNA) where: Base-Base interactions energy: -72.306 where: short stacking energy: -69.717 Base-Backbone interact. energy: -0.710 local terms energy: -119.902170 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: 7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -200.665072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.665072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.665072 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -57.656 Base-Backbone interact. energy: 9.576 local terms energy: -129.978646 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: 6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -740.164163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.164163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.164163 (E_RNA) where: Base-Base interactions energy: -512.621 where: short stacking energy: -235.330 Base-Backbone interact. energy: -0.295 local terms energy: -227.248371 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -712.905730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.905730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.905730 (E_RNA) where: Base-Base interactions energy: -495.202 where: short stacking energy: -212.806 Base-Backbone interact. energy: -1.481 local terms energy: -216.222879 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -702.704173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.704173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.704173 (E_RNA) where: Base-Base interactions energy: -469.330 where: short stacking energy: -206.920 Base-Backbone interact. energy: -1.208 local terms energy: -232.165272 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -635.899522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.899522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.899522 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -175.423 Base-Backbone interact. energy: 0.094 local terms energy: -202.080006 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -42.595 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -582.371915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371915 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -191.345 Base-Backbone interact. energy: -0.853 local terms energy: -207.445154 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -58.762 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -601.696280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.696280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696280 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -186.115 Base-Backbone interact. energy: -1.075 local terms energy: -195.682211 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -53.641 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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -358.517435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.517435 (E_RNA) where: Base-Base interactions energy: -217.459 where: short stacking energy: -114.422 Base-Backbone interact. energy: 0.986 local terms energy: -142.044629 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -412.049712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.049712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.049712 (E_RNA) where: Base-Base interactions energy: -240.033 where: short stacking energy: -125.903 Base-Backbone interact. energy: 0.374 local terms energy: -172.391452 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -17.314 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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -201.269562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.269562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.269562 (E_RNA) where: Base-Base interactions energy: -76.615 where: short stacking energy: -52.002 Base-Backbone interact. energy: -1.167 local terms energy: -123.487881 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -19.007 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -189.025840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.025840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.025840 (E_RNA) where: Base-Base interactions energy: -55.890 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.792 local terms energy: -132.343722 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: 1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -747.946525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.946525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.946525 (E_RNA) where: Base-Base interactions energy: -510.889 where: short stacking energy: -225.017 Base-Backbone interact. energy: -0.282 local terms energy: -236.775037 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -67.840 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -738.158332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.158332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.158332 (E_RNA) where: Base-Base interactions energy: -495.268 where: short stacking energy: -196.645 Base-Backbone interact. energy: -2.224 local terms energy: -240.666119 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -692.437023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.437023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.437023 (E_RNA) where: Base-Base interactions energy: -467.592 where: short stacking energy: -202.977 Base-Backbone interact. energy: -0.818 local terms energy: -224.027312 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -659.756662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.756662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.756662 (E_RNA) where: Base-Base interactions energy: -457.017 where: short stacking energy: -185.724 Base-Backbone interact. energy: 1.029 local terms energy: -203.768985 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -570.352064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352064 (E_RNA) where: Base-Base interactions energy: -359.207 where: short stacking energy: -194.395 Base-Backbone interact. energy: -0.720 local terms energy: -210.425297 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -606.815790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.815790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815790 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -166.336 Base-Backbone interact. energy: 1.691 local terms energy: -211.675110 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -359.974180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.974180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.974180 (E_RNA) where: Base-Base interactions energy: -194.646 where: short stacking energy: -108.064 Base-Backbone interact. energy: 0.455 local terms energy: -165.783619 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -17.336 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -418.899812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.899812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.899812 (E_RNA) where: Base-Base interactions energy: -251.310 where: short stacking energy: -95.642 Base-Backbone interact. energy: -1.070 local terms energy: -166.520209 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -12.004 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: 255 Temperature: 1.300000 Total energy: -226.458804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.458804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.458804 (E_RNA) where: Base-Base interactions energy: -86.694 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.054 local terms energy: -139.710977 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -224.608949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.608949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.608949 (E_RNA) where: Base-Base interactions energy: -94.205 where: short stacking energy: -63.597 Base-Backbone interact. energy: 0.257 local terms energy: -130.661110 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -750.919643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.919643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.919643 (E_RNA) where: Base-Base interactions energy: -523.520 where: short stacking energy: -211.548 Base-Backbone interact. energy: -1.705 local terms energy: -225.695263 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -742.059886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.059886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.059886 (E_RNA) where: Base-Base interactions energy: -492.484 where: short stacking energy: -220.802 Base-Backbone interact. energy: -0.147 local terms energy: -249.429223 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -66.842 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -699.591003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.591003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.591003 (E_RNA) where: Base-Base interactions energy: -468.552 where: short stacking energy: -205.153 Base-Backbone interact. energy: -3.133 local terms energy: -227.905984 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -663.706941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.706941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.706941 (E_RNA) where: Base-Base interactions energy: -456.134 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.038 local terms energy: -207.534491 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -621.604031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.604031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.604031 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -180.196 Base-Backbone interact. energy: -0.754 local terms energy: -206.509918 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -51.370 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -543.978807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.978807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978807 (E_RNA) where: Base-Base interactions energy: -335.752 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.760 local terms energy: -207.466980 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -402.664237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.664237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.664237 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.719 local terms energy: -171.245908 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -354.656074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.656074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.656074 (E_RNA) where: Base-Base interactions energy: -186.536 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.581 local terms energy: -167.539307 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -243.764729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.764729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.764729 (E_RNA) where: Base-Base interactions energy: -108.013 where: short stacking energy: -71.772 Base-Backbone interact. energy: 0.710 local terms energy: -136.461991 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -206.331878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.331878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.331878 (E_RNA) where: Base-Base interactions energy: -93.026 where: short stacking energy: -70.521 Base-Backbone interact. energy: 1.053 local terms energy: -114.358385 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: 3.850 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -756.754094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.754094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.754094 (E_RNA) where: Base-Base interactions energy: -521.084 where: short stacking energy: -222.482 Base-Backbone interact. energy: -2.501 local terms energy: -233.169013 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -61.900 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: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -738.708202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.708202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.708202 (E_RNA) where: Base-Base interactions energy: -517.519 where: short stacking energy: -235.739 Base-Backbone interact. energy: -1.394 local terms energy: -219.795276 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -31.298 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -689.542849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.542849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.542849 (E_RNA) where: Base-Base interactions energy: -471.948 where: short stacking energy: -201.293 Base-Backbone interact. energy: -1.580 local terms energy: -216.014470 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -27.809 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -684.838797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.838797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.838797 (E_RNA) where: Base-Base interactions energy: -470.711 where: short stacking energy: -181.457 Base-Backbone interact. energy: -0.883 local terms energy: -213.245240 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -594.614914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614914 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.555 local terms energy: -212.157431 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -571.876440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.876440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876440 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.272 local terms energy: -202.921098 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -420.287804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.287804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.287804 (E_RNA) where: Base-Base interactions energy: -272.988 where: short stacking energy: -124.081 Base-Backbone interact. energy: 4.399 local terms energy: -151.698161 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -379.078783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.078783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.078783 (E_RNA) where: Base-Base interactions energy: -204.644 where: short stacking energy: -103.392 Base-Backbone interact. energy: -0.853 local terms energy: -173.581434 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -202.087500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.087500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.087500 (E_RNA) where: Base-Base interactions energy: -81.126 where: short stacking energy: -54.694 Base-Backbone interact. energy: 0.637 local terms energy: -121.598455 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: 5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -186.996609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.996609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.996609 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -42.737 Base-Backbone interact. energy: 0.456 local terms energy: -121.676766 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -740.703736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.703736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.703736 (E_RNA) where: Base-Base interactions energy: -502.624 where: short stacking energy: -227.193 Base-Backbone interact. energy: -0.358 local terms energy: -237.721758 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -733.635181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.635181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.635181 (E_RNA) where: Base-Base interactions energy: -501.045 where: short stacking energy: -197.021 Base-Backbone interact. energy: 0.473 local terms energy: -233.062905 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -59.617 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: 258 Temperature: 1.000000 Total energy: -716.639734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.639734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.639734 (E_RNA) where: Base-Base interactions energy: -505.278 where: short stacking energy: -201.797 Base-Backbone interact. energy: -0.342 local terms energy: -211.020062 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -56.838 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -661.730337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.730337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.730337 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -207.111 Base-Backbone interact. energy: -1.443 local terms energy: -217.177452 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -631.070402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.070402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.070402 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -179.968 Base-Backbone interact. energy: -0.115 local terms energy: -221.211497 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -554.607336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607336 (E_RNA) where: Base-Base interactions energy: -358.914 where: short stacking energy: -154.796 Base-Backbone interact. energy: 0.756 local terms energy: -196.450195 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -392.110209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.110209 (E_RNA) where: Base-Base interactions energy: -234.038 where: short stacking energy: -127.041 Base-Backbone interact. energy: -1.598 local terms energy: -156.474165 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -23.159 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -417.988170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.988170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.988170 (E_RNA) where: Base-Base interactions energy: -265.620 where: short stacking energy: -120.266 Base-Backbone interact. energy: 3.108 local terms energy: -155.477065 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -203.723042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.723042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.723042 (E_RNA) where: Base-Base interactions energy: -79.939 where: short stacking energy: -56.089 Base-Backbone interact. energy: 0.513 local terms energy: -124.297071 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: 1.100 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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -187.433946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.433946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.433946 (E_RNA) where: Base-Base interactions energy: -80.862 where: short stacking energy: -57.428 Base-Backbone interact. energy: 1.973 local terms energy: -108.545053 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: 8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -759.281849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.281849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.281849 (E_RNA) where: Base-Base interactions energy: -522.301 where: short stacking energy: -220.124 Base-Backbone interact. energy: -1.786 local terms energy: -235.195176 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -28.710 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -708.740810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.740810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.740810 (E_RNA) where: Base-Base interactions energy: -491.401 where: short stacking energy: -213.186 Base-Backbone interact. energy: 0.332 local terms energy: -217.671793 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -56.222 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -726.384606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.384606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.384606 (E_RNA) where: Base-Base interactions energy: -495.210 where: short stacking energy: -209.869 Base-Backbone interact. energy: -1.675 local terms energy: -229.500163 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -646.270588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.270588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.270588 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -189.486 Base-Backbone interact. energy: -0.445 local terms energy: -221.406784 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -686.268712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.268712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.268712 (E_RNA) where: Base-Base interactions energy: -473.573 where: short stacking energy: -210.260 Base-Backbone interact. energy: -0.832 local terms energy: -211.863612 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -551.371511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.371511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.371511 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.565 local terms energy: -186.472442 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -407.625047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.625047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.625047 (E_RNA) where: Base-Base interactions energy: -228.720 where: short stacking energy: -124.698 Base-Backbone interact. energy: -1.353 local terms energy: -177.552300 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -28.355 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -413.528060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.528060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.528060 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.783 local terms energy: -152.128252 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -27.483 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: 259 Temperature: 1.300000 Total energy: -270.325813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.325813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.325813 (E_RNA) where: Base-Base interactions energy: -142.449 where: short stacking energy: -79.452 Base-Backbone interact. energy: 0.648 local terms energy: -128.524848 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -9.841 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -221.707180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.707180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.707180 (E_RNA) where: Base-Base interactions energy: -84.996 where: short stacking energy: -69.490 Base-Backbone interact. energy: -0.589 local terms energy: -136.121848 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: 3.165 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: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -745.084962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.084962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.084962 (E_RNA) where: Base-Base interactions energy: -498.299 where: short stacking energy: -222.747 Base-Backbone interact. energy: -0.255 local terms energy: -246.531012 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -707.148754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.148754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.148754 (E_RNA) where: Base-Base interactions energy: -495.144 where: short stacking energy: -205.459 Base-Backbone interact. energy: -1.343 local terms energy: -210.661595 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -723.185863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.185863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.185863 (E_RNA) where: Base-Base interactions energy: -500.305 where: short stacking energy: -203.798 Base-Backbone interact. energy: 3.498 local terms energy: -226.379239 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -56.206 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -638.598540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.598540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.598540 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -191.915 Base-Backbone interact. energy: -1.259 local terms energy: -203.675224 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -60.227 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: 260 Temperature: 1.100000 Total energy: -674.197286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.197286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.197286 (E_RNA) where: Base-Base interactions energy: -465.822 where: short stacking energy: -205.538 Base-Backbone interact. energy: -0.605 local terms energy: -207.770562 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -537.856494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.856494 (E_RNA) where: Base-Base interactions energy: -349.970 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.238 local terms energy: -187.648555 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -22.722 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -419.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.667362 (E_RNA) where: Base-Base interactions energy: -244.789 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.763 local terms energy: -174.114619 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -372.933840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.933840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.933840 (E_RNA) where: Base-Base interactions energy: -203.217 where: short stacking energy: -86.902 Base-Backbone interact. energy: -0.767 local terms energy: -168.949810 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -261.079540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.079540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.079540 (E_RNA) where: Base-Base interactions energy: -126.509 where: short stacking energy: -79.732 Base-Backbone interact. energy: -2.117 local terms energy: -132.453326 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -10.620 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: 260 Temperature: 1.350000 Total energy: -188.485066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.485066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.485066 (E_RNA) where: Base-Base interactions energy: -73.676 where: short stacking energy: -42.873 Base-Backbone interact. energy: 0.289 local terms energy: -115.097312 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: 15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -741.087174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.087174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.087174 (E_RNA) where: Base-Base interactions energy: -512.175 where: short stacking energy: -215.395 Base-Backbone interact. energy: -0.886 local terms energy: -228.025620 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -31.274 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -739.851533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.851533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.851533 (E_RNA) where: Base-Base interactions energy: -503.764 where: short stacking energy: -226.579 Base-Backbone interact. energy: -1.659 local terms energy: -234.429091 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -678.689289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.689289 (E_RNA) where: Base-Base interactions energy: -466.601 where: short stacking energy: -174.443 Base-Backbone interact. energy: -1.401 local terms energy: -210.687184 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -46.495 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -698.863269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.863269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.863269 (E_RNA) where: Base-Base interactions energy: -486.461 where: short stacking energy: -203.645 Base-Backbone interact. energy: -0.941 local terms energy: -211.461420 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.666 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -604.626186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.626186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.626186 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -179.789 Base-Backbone interact. energy: -0.266 local terms energy: -196.647509 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -50.183 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: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -533.403885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.403885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.403885 (E_RNA) where: Base-Base interactions energy: -354.556 where: short stacking energy: -177.750 Base-Backbone interact. energy: 0.275 local terms energy: -179.122570 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -421.552127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.552127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.552127 (E_RNA) where: Base-Base interactions energy: -268.033 where: short stacking energy: -128.602 Base-Backbone interact. energy: -1.548 local terms energy: -151.970737 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -380.850082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.850082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.850082 (E_RNA) where: Base-Base interactions energy: -231.196 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.289 local terms energy: -149.365234 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -206.060974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.060974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.060974 (E_RNA) where: Base-Base interactions energy: -88.596 where: short stacking energy: -78.957 Base-Backbone interact. energy: -1.028 local terms energy: -116.437593 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -209.314616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.314616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.314616 (E_RNA) where: Base-Base interactions energy: -67.524 where: short stacking energy: -49.559 Base-Backbone interact. energy: 0.802 local terms energy: -142.592533 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: 3.383 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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -732.166364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.166364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.166364 (E_RNA) where: Base-Base interactions energy: -505.817 where: short stacking energy: -202.636 Base-Backbone interact. energy: -0.914 local terms energy: -225.435601 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -732.882977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.882977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.882977 (E_RNA) where: Base-Base interactions energy: -499.693 where: short stacking energy: -222.280 Base-Backbone interact. energy: -0.910 local terms energy: -232.279346 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -686.602897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.602897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.602897 (E_RNA) where: Base-Base interactions energy: -464.102 where: short stacking energy: -202.114 Base-Backbone interact. energy: -1.576 local terms energy: -220.925016 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -663.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.333793 (E_RNA) where: Base-Base interactions energy: -454.428 where: short stacking energy: -188.000 Base-Backbone interact. energy: -1.230 local terms energy: -207.675542 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -25.401 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: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -582.193696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193696 (E_RNA) where: Base-Base interactions energy: -379.688 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.624 local terms energy: -201.881680 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -48.050 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -533.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.371338 (E_RNA) where: Base-Base interactions energy: -328.207 where: short stacking energy: -168.969 Base-Backbone interact. energy: -1.172 local terms energy: -203.992002 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -438.651506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.651506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.651506 (E_RNA) where: Base-Base interactions energy: -272.166 where: short stacking energy: -137.470 Base-Backbone interact. energy: 3.130 local terms energy: -169.615586 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -338.940761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.940761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.940761 (E_RNA) where: Base-Base interactions energy: -186.553 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.505 local terms energy: -151.882432 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -191.673143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.673143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.673143 (E_RNA) where: Base-Base interactions energy: -65.131 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.466 local terms energy: -126.076239 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -209.201159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.201159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.201159 (E_RNA) where: Base-Base interactions energy: -94.669 where: short stacking energy: -40.358 Base-Backbone interact. energy: -1.397 local terms energy: -113.134506 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: 12.060 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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -751.618060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.618060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.618060 (E_RNA) where: Base-Base interactions energy: -497.423 where: short stacking energy: -215.454 Base-Backbone interact. energy: -0.405 local terms energy: -253.790536 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -68.240 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -747.725529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.725529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.725529 (E_RNA) where: Base-Base interactions energy: -518.961 where: short stacking energy: -234.155 Base-Backbone interact. energy: 2.529 local terms energy: -231.294437 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -66.137 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: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -711.646528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.646528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.646528 (E_RNA) where: Base-Base interactions energy: -474.435 where: short stacking energy: -202.958 Base-Backbone interact. energy: -1.166 local terms energy: -236.045141 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -63.885 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -636.950791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.950791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.950791 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -168.705 Base-Backbone interact. energy: -1.034 local terms energy: -191.099745 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -578.324279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.324279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324279 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.329 local terms energy: -191.048410 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -532.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.695989 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -153.950 Base-Backbone interact. energy: 1.270 local terms energy: -195.028967 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -422.432804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.432804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.432804 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.505 local terms energy: -186.884749 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -30.426 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -344.122833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.122833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.122833 (E_RNA) where: Base-Base interactions energy: -185.664 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.880 local terms energy: -157.578677 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -7.859 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -212.773513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.773513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.773513 (E_RNA) where: Base-Base interactions energy: -81.997 where: short stacking energy: -61.677 Base-Backbone interact. energy: -1.508 local terms energy: -129.268926 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: 14.029 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: 263 Temperature: 1.350000 Total energy: -196.705480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.705480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.705480 (E_RNA) where: Base-Base interactions energy: -75.923 where: short stacking energy: -46.262 Base-Backbone interact. energy: -1.422 local terms energy: -119.361253 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: 11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -745.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.882097 (E_RNA) where: Base-Base interactions energy: -519.678 where: short stacking energy: -218.222 Base-Backbone interact. energy: -1.568 local terms energy: -224.636219 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -58.581 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -738.970781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.970781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.970781 (E_RNA) where: Base-Base interactions energy: -502.756 where: short stacking energy: -218.106 Base-Backbone interact. energy: -0.069 local terms energy: -236.145415 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -70.733 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: 264 Temperature: 1.000000 Total energy: -710.223573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.223573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.223573 (E_RNA) where: Base-Base interactions energy: -484.990 where: short stacking energy: -214.944 Base-Backbone interact. energy: -1.067 local terms energy: -224.165966 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -651.501834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.501834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.501834 (E_RNA) where: Base-Base interactions energy: -447.702 where: short stacking energy: -181.641 Base-Backbone interact. energy: -1.377 local terms energy: -202.422949 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -46.588 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -575.233842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233842 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.983 local terms energy: -186.742935 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -33.764 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -543.563785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563785 (E_RNA) where: Base-Base interactions energy: -359.986 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.288 local terms energy: -183.289268 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -412.335586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.335586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.335586 (E_RNA) where: Base-Base interactions energy: -243.837 where: short stacking energy: -108.642 Base-Backbone interact. energy: 1.285 local terms energy: -169.783868 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -341.050103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.050103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.050103 (E_RNA) where: Base-Base interactions energy: -167.681 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.462 local terms energy: -172.906986 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -20.802 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -233.648108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.648108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.648108 (E_RNA) where: Base-Base interactions energy: -102.302 where: short stacking energy: -84.433 Base-Backbone interact. energy: 1.256 local terms energy: -132.602058 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -11.504 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -213.495162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.495162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.495162 (E_RNA) where: Base-Base interactions energy: -80.692 where: short stacking energy: -59.521 Base-Backbone interact. energy: 0.236 local terms energy: -133.039483 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -764.292947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.292947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.292947 (E_RNA) where: Base-Base interactions energy: -534.051 where: short stacking energy: -231.449 Base-Backbone interact. energy: -0.330 local terms energy: -229.912059 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -68.272 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -732.539789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.539789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.539789 (E_RNA) where: Base-Base interactions energy: -497.347 where: short stacking energy: -211.249 Base-Backbone interact. energy: -1.077 local terms energy: -234.115926 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -32.922 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -723.033742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.033742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.033742 (E_RNA) where: Base-Base interactions energy: -494.630 where: short stacking energy: -225.310 Base-Backbone interact. energy: 2.321 local terms energy: -230.725019 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -659.811919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.811919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.811919 (E_RNA) where: Base-Base interactions energy: -451.307 where: short stacking energy: -186.444 Base-Backbone interact. energy: -1.462 local terms energy: -207.043249 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -568.762235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762235 (E_RNA) where: Base-Base interactions energy: -370.047 where: short stacking energy: -172.615 Base-Backbone interact. energy: 1.179 local terms energy: -199.895034 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.897 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -511.085990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.085990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.085990 (E_RNA) where: Base-Base interactions energy: -324.063 where: short stacking energy: -153.265 Base-Backbone interact. energy: 1.875 local terms energy: -188.898773 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -421.649154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.649154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.649154 (E_RNA) where: Base-Base interactions energy: -237.417 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.577 local terms energy: -183.655779 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -33.106 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -298.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.096864 (E_RNA) where: Base-Base interactions energy: -171.703 where: short stacking energy: -97.441 Base-Backbone interact. energy: 0.899 local terms energy: -127.293526 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -214.281466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.281466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.281466 (E_RNA) where: Base-Base interactions energy: -84.620 where: short stacking energy: -58.791 Base-Backbone interact. energy: -1.170 local terms energy: -128.491414 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -200.886503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.886503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.886503 (E_RNA) where: Base-Base interactions energy: -82.941 where: short stacking energy: -72.014 Base-Backbone interact. energy: 0.642 local terms energy: -118.587126 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -23.615 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -758.380047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.380047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.380047 (E_RNA) where: Base-Base interactions energy: -519.101 where: short stacking energy: -221.637 Base-Backbone interact. energy: 0.268 local terms energy: -239.546431 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -66.153 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -740.968304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.968304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.968304 (E_RNA) where: Base-Base interactions energy: -502.698 where: short stacking energy: -230.154 Base-Backbone interact. energy: -1.272 local terms energy: -236.998462 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -721.751041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.751041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.751041 (E_RNA) where: Base-Base interactions energy: -483.128 where: short stacking energy: -211.511 Base-Backbone interact. energy: -1.095 local terms energy: -237.527505 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -667.382908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.382908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.382908 (E_RNA) where: Base-Base interactions energy: -459.714 where: short stacking energy: -187.626 Base-Backbone interact. energy: 0.213 local terms energy: -207.882184 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -541.104099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104099 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.795 local terms energy: -190.646214 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -574.259389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259389 (E_RNA) where: Base-Base interactions energy: -353.960 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.419 local terms energy: -219.880775 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -50.031 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -429.619015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.619015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.619015 (E_RNA) where: Base-Base interactions energy: -266.017 where: short stacking energy: -137.943 Base-Backbone interact. energy: -1.015 local terms energy: -162.587023 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -310.734419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.734419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.734419 (E_RNA) where: Base-Base interactions energy: -168.715 where: short stacking energy: -90.691 Base-Backbone interact. energy: -0.508 local terms energy: -141.511135 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -27.844 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -208.501257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.501257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.501257 (E_RNA) where: Base-Base interactions energy: -81.851 where: short stacking energy: -72.099 Base-Backbone interact. energy: -0.100 local terms energy: -126.550435 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -206.144281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.144281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.144281 (E_RNA) where: Base-Base interactions energy: -57.727 where: short stacking energy: -55.275 Base-Backbone interact. energy: -0.290 local terms energy: -148.127158 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -773.835755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.835755 (E_RNA) where: Base-Base interactions energy: -526.253 where: short stacking energy: -233.454 Base-Backbone interact. energy: -0.711 local terms energy: -246.872108 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -67.703 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -751.845007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.845007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.845007 (E_RNA) where: Base-Base interactions energy: -515.192 where: short stacking energy: -228.372 Base-Backbone interact. energy: -0.504 local terms energy: -236.148971 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -707.713057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.713057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.713057 (E_RNA) where: Base-Base interactions energy: -481.914 where: short stacking energy: -210.096 Base-Backbone interact. energy: -0.414 local terms energy: -225.384647 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -33.800 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -660.745435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.745435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.745435 (E_RNA) where: Base-Base interactions energy: -455.406 where: short stacking energy: -185.864 Base-Backbone interact. energy: -1.207 local terms energy: -204.132834 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -46.710 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -546.157309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.157309 (E_RNA) where: Base-Base interactions energy: -339.911 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.123 local terms energy: -206.124036 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -47.645 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: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -618.864675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.864675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.864675 (E_RNA) where: Base-Base interactions energy: -401.235 where: short stacking energy: -190.566 Base-Backbone interact. energy: 0.109 local terms energy: -217.738904 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -57.284 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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -428.729866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.729866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.729866 (E_RNA) where: Base-Base interactions energy: -250.228 where: short stacking energy: -137.713 Base-Backbone interact. energy: 0.705 local terms energy: -179.207587 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -389.547927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.547927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.547927 (E_RNA) where: Base-Base interactions energy: -235.849 where: short stacking energy: -115.966 Base-Backbone interact. energy: 0.615 local terms energy: -154.314285 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -195.324825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.324825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.324825 (E_RNA) where: Base-Base interactions energy: -49.704 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.817 local terms energy: -144.803584 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: 3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -184.870588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.870588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.870588 (E_RNA) where: Base-Base interactions energy: -78.428 where: short stacking energy: -40.223 Base-Backbone interact. energy: -0.751 local terms energy: -105.691268 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: 9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -760.557279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.557279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.557279 (E_RNA) where: Base-Base interactions energy: -524.940 where: short stacking energy: -228.644 Base-Backbone interact. energy: -0.911 local terms energy: -234.705370 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -34.762 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: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -751.624089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.624089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.624089 (E_RNA) where: Base-Base interactions energy: -498.184 where: short stacking energy: -232.549 Base-Backbone interact. energy: -0.115 local terms energy: -253.325488 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -40.485 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -715.092191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.092191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.092191 (E_RNA) where: Base-Base interactions energy: -483.772 where: short stacking energy: -207.588 Base-Backbone interact. energy: -0.457 local terms energy: -230.862990 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -668.481206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.481206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.481206 (E_RNA) where: Base-Base interactions energy: -450.909 where: short stacking energy: -195.802 Base-Backbone interact. energy: 0.549 local terms energy: -218.121888 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -627.191049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.191049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.191049 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -194.481 Base-Backbone interact. energy: -0.518 local terms energy: -200.548165 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -527.363770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.363770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.363770 (E_RNA) where: Base-Base interactions energy: -328.046 where: short stacking energy: -150.766 Base-Backbone interact. energy: 0.284 local terms energy: -199.601797 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -426.652171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.652171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.652171 (E_RNA) where: Base-Base interactions energy: -246.148 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.113 local terms energy: -180.392059 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -24.804 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -399.316829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.316829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.316829 (E_RNA) where: Base-Base interactions energy: -250.945 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.501 local terms energy: -147.871280 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -195.831065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.831065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.831065 (E_RNA) where: Base-Base interactions energy: -81.345 where: short stacking energy: -55.764 Base-Backbone interact. energy: -0.329 local terms energy: -114.156984 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: 5.455 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -201.799400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.799400 (E_RNA) where: Base-Base interactions energy: -87.932 where: short stacking energy: -72.041 Base-Backbone interact. energy: 4.192 local terms energy: -118.060132 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -774.306093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.306093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.306093 (E_RNA) where: Base-Base interactions energy: -532.951 where: short stacking energy: -229.195 Base-Backbone interact. energy: 0.256 local terms energy: -241.610681 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -735.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.651547 (E_RNA) where: Base-Base interactions energy: -486.330 where: short stacking energy: -229.616 Base-Backbone interact. energy: -2.062 local terms energy: -247.259897 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -707.172598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.172598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.172598 (E_RNA) where: Base-Base interactions energy: -472.803 where: short stacking energy: -205.660 Base-Backbone interact. energy: 0.960 local terms energy: -235.329337 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -636.767107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.767107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.767107 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.109 local terms energy: -209.590224 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -652.261468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.261468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.261468 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -215.859 Base-Backbone interact. energy: -0.133 local terms energy: -207.871564 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -501.875457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.875457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875457 (E_RNA) where: Base-Base interactions energy: -309.223 where: short stacking energy: -153.881 Base-Backbone interact. energy: -1.027 local terms energy: -191.626127 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -435.701279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.701279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.701279 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -149.410 Base-Backbone interact. energy: -1.372 local terms energy: -170.710716 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -381.154249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.154249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.154249 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -127.139 Base-Backbone interact. energy: 0.100 local terms energy: -154.492483 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -224.638495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.638495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.638495 (E_RNA) where: Base-Base interactions energy: -87.408 where: short stacking energy: -78.980 Base-Backbone interact. energy: 1.506 local terms energy: -138.735678 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -197.999946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.999946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.999946 (E_RNA) where: Base-Base interactions energy: -72.865 where: short stacking energy: -63.594 Base-Backbone interact. energy: -0.584 local terms energy: -124.551289 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: 3.613 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -771.735719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.735719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.735719 (E_RNA) where: Base-Base interactions energy: -520.231 where: short stacking energy: -223.454 Base-Backbone interact. energy: -1.873 local terms energy: -249.632033 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -63.441 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -739.389123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.389123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.389123 (E_RNA) where: Base-Base interactions energy: -498.360 where: short stacking energy: -215.362 Base-Backbone interact. energy: -1.374 local terms energy: -239.655528 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -33.503 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -672.320738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.320738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.320738 (E_RNA) where: Base-Base interactions energy: -459.365 where: short stacking energy: -188.357 Base-Backbone interact. energy: -0.144 local terms energy: -212.810971 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -51.721 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: 270 Temperature: 1.050000 Total energy: -674.541127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.541127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.541127 (E_RNA) where: Base-Base interactions energy: -472.872 where: short stacking energy: -193.144 Base-Backbone interact. energy: -0.782 local terms energy: -200.887207 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -633.726597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.726597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.726597 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -194.404 Base-Backbone interact. energy: -0.942 local terms energy: -232.610423 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -63.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -503.699701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.699701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699701 (E_RNA) where: Base-Base interactions energy: -333.494 where: short stacking energy: -163.279 Base-Backbone interact. energy: -1.116 local terms energy: -169.088780 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -447.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.249901 (E_RNA) where: Base-Base interactions energy: -261.333 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.414 local terms energy: -185.503179 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -406.052612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.052612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.052612 (E_RNA) where: Base-Base interactions energy: -252.366 where: short stacking energy: -120.834 Base-Backbone interact. energy: 2.180 local terms energy: -155.867513 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -211.861442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.861442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.861442 (E_RNA) where: Base-Base interactions energy: -77.042 where: short stacking energy: -72.425 Base-Backbone interact. energy: -1.267 local terms energy: -133.552069 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -213.955018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.955018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.955018 (E_RNA) where: Base-Base interactions energy: -90.640 where: short stacking energy: -69.154 Base-Backbone interact. energy: 0.270 local terms energy: -123.585001 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: 4.004 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -766.574449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.574449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.574449 (E_RNA) where: Base-Base interactions energy: -522.983 where: short stacking energy: -230.633 Base-Backbone interact. energy: 0.296 local terms energy: -243.887103 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -70.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -750.043246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.043246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.043246 (E_RNA) where: Base-Base interactions energy: -503.622 where: short stacking energy: -213.373 Base-Backbone interact. energy: -0.939 local terms energy: -245.482244 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -33.546 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -684.990986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.990986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.990986 (E_RNA) where: Base-Base interactions energy: -468.845 where: short stacking energy: -187.173 Base-Backbone interact. energy: 3.536 local terms energy: -219.681719 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -658.680660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.680660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.680660 (E_RNA) where: Base-Base interactions energy: -459.158 where: short stacking energy: -198.635 Base-Backbone interact. energy: -0.964 local terms energy: -198.559010 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -53.153 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -642.196939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.196939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.196939 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -191.818 Base-Backbone interact. energy: -0.463 local terms energy: -232.378064 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -546.571374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.571374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.571374 (E_RNA) where: Base-Base interactions energy: -346.266 where: short stacking energy: -166.582 Base-Backbone interact. energy: 0.631 local terms energy: -200.936764 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -47.834 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -445.476932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.476932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.476932 (E_RNA) where: Base-Base interactions energy: -257.850 where: short stacking energy: -126.772 Base-Backbone interact. energy: -1.245 local terms energy: -186.381506 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -384.856452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.856452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.856452 (E_RNA) where: Base-Base interactions energy: -218.999 where: short stacking energy: -109.468 Base-Backbone interact. energy: 1.135 local terms energy: -166.992183 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -252.181600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.181600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.181600 (E_RNA) where: Base-Base interactions energy: -115.202 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.878 local terms energy: -136.102492 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -1.917 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -223.355154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.355154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.355154 (E_RNA) where: Base-Base interactions energy: -97.275 where: short stacking energy: -65.439 Base-Backbone interact. energy: -0.695 local terms energy: -125.385286 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -768.555979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.555979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.555979 (E_RNA) where: Base-Base interactions energy: -534.011 where: short stacking energy: -235.635 Base-Backbone interact. energy: 0.028 local terms energy: -234.573438 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -68.066 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -747.288522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.288522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.288522 (E_RNA) where: Base-Base interactions energy: -499.471 where: short stacking energy: -226.698 Base-Backbone interact. energy: 1.278 local terms energy: -249.094931 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -71.572 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -682.119471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.119471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.119471 (E_RNA) where: Base-Base interactions energy: -468.479 where: short stacking energy: -199.425 Base-Backbone interact. energy: -0.894 local terms energy: -212.746248 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -58.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -626.343896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.343896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.343896 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -172.541 Base-Backbone interact. energy: -2.288 local terms energy: -218.830872 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -33.511 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -601.588008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.588008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588008 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -181.832 Base-Backbone interact. energy: 0.574 local terms energy: -214.242025 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -520.597605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597605 (E_RNA) where: Base-Base interactions energy: -347.515 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.110 local terms energy: -172.972255 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -39.412 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -420.199806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.199806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.199806 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.365 local terms energy: -166.318432 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -420.718310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.718310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.718310 (E_RNA) where: Base-Base interactions energy: -248.403 where: short stacking energy: -119.995 Base-Backbone interact. energy: -0.864 local terms energy: -171.451728 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -213.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777350 (E_RNA) where: Base-Base interactions energy: -77.571 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.382 local terms energy: -135.823825 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: 6.696 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -222.431316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.431316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.431316 (E_RNA) where: Base-Base interactions energy: -104.950 where: short stacking energy: -89.247 Base-Backbone interact. energy: -0.823 local terms energy: -116.658366 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -5.396 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -769.223313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.223313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.223313 (E_RNA) where: Base-Base interactions energy: -523.592 where: short stacking energy: -237.616 Base-Backbone interact. energy: -1.041 local terms energy: -244.590445 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -69.599 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -741.097158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.097158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.097158 (E_RNA) where: Base-Base interactions energy: -512.442 where: short stacking energy: -214.482 Base-Backbone interact. energy: -1.617 local terms energy: -227.038599 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -683.739612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.739612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.739612 (E_RNA) where: Base-Base interactions energy: -483.783 where: short stacking energy: -196.267 Base-Backbone interact. energy: -0.621 local terms energy: -199.335498 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -601.373563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.373563 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -188.683 Base-Backbone interact. energy: 0.014 local terms energy: -216.301670 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -52.841 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -607.931078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931078 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -175.313 Base-Backbone interact. energy: -2.883 local terms energy: -190.303530 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -548.623596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623596 (E_RNA) where: Base-Base interactions energy: -370.186 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.594 local terms energy: -177.844252 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -418.478040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.478040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.478040 (E_RNA) where: Base-Base interactions energy: -263.931 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.469 local terms energy: -154.077951 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -16.459 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: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -404.574451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.574451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.574451 (E_RNA) where: Base-Base interactions energy: -250.487 where: short stacking energy: -122.417 Base-Backbone interact. energy: 1.453 local terms energy: -155.540592 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -232.929605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.929605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.929605 (E_RNA) where: Base-Base interactions energy: -112.055 where: short stacking energy: -75.637 Base-Backbone interact. energy: 0.649 local terms energy: -121.523983 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: 4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -177.734845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.734845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.734845 (E_RNA) where: Base-Base interactions energy: -51.495 where: short stacking energy: -49.018 Base-Backbone interact. energy: -0.193 local terms energy: -126.046502 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: 8.771 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: 274 Temperature: 0.900000 Total energy: -764.557377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.557377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.557377 (E_RNA) where: Base-Base interactions energy: -509.477 where: short stacking energy: -224.979 Base-Backbone interact. energy: -1.141 local terms energy: -253.939380 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -40.585 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: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -755.458733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.458733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.458733 (E_RNA) where: Base-Base interactions energy: -506.080 where: short stacking energy: -232.590 Base-Backbone interact. energy: 1.515 local terms energy: -250.894258 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -689.156912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.156912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.156912 (E_RNA) where: Base-Base interactions energy: -472.744 where: short stacking energy: -205.069 Base-Backbone interact. energy: -0.851 local terms energy: -215.562043 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -614.542885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.542885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.542885 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -202.498 Base-Backbone interact. energy: 0.376 local terms energy: -208.471496 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -58.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -624.519162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.519162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.519162 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -195.453 Base-Backbone interact. energy: -1.140 local terms energy: -200.599855 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -54.822 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -536.786860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.786860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.786860 (E_RNA) where: Base-Base interactions energy: -350.080 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.560 local terms energy: -186.146536 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -40.407 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -432.203860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.203860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.203860 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -129.519 Base-Backbone interact. energy: 0.453 local terms energy: -157.575198 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -24.502 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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -400.311868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.311868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.311868 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.305 local terms energy: -156.929100 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -231.650684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.650684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.650684 (E_RNA) where: Base-Base interactions energy: -111.855 where: short stacking energy: -73.043 Base-Backbone interact. energy: -2.162 local terms energy: -117.634016 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -201.126388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126388 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -54.907 Base-Backbone interact. energy: 3.914 local terms energy: -127.723400 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -763.677369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.677369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.677369 (E_RNA) where: Base-Base interactions energy: -520.554 where: short stacking energy: -227.055 Base-Backbone interact. energy: -2.076 local terms energy: -241.047688 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -730.050532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.050532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.050532 (E_RNA) where: Base-Base interactions energy: -497.288 where: short stacking energy: -223.798 Base-Backbone interact. energy: -1.085 local terms energy: -231.677348 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -67.689 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: 275 Temperature: 1.000000 Total energy: -692.200317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.200317 (E_RNA) where: Base-Base interactions energy: -459.894 where: short stacking energy: -199.504 Base-Backbone interact. energy: -0.633 local terms energy: -231.673149 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -55.741 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: 275 Temperature: 1.050000 Total energy: -636.551731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.551731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.551731 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -190.742 Base-Backbone interact. energy: -2.165 local terms energy: -202.003473 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -53.738 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: 275 Temperature: 1.100000 Total energy: -613.821177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.821177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.821177 (E_RNA) where: Base-Base interactions energy: -391.277 where: short stacking energy: -187.762 Base-Backbone interact. energy: -1.990 local terms energy: -220.554488 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -551.054181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.054181 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -171.417 Base-Backbone interact. energy: 0.889 local terms energy: -186.997068 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -28.244 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -431.866070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.866070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.866070 (E_RNA) where: Base-Base interactions energy: -264.825 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.224 local terms energy: -166.817338 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -380.131950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.131950 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -114.316 Base-Backbone interact. energy: -1.198 local terms energy: -160.228846 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -19.620 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -210.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.387548 (E_RNA) where: Base-Base interactions energy: -82.292 where: short stacking energy: -79.663 Base-Backbone interact. energy: -1.376 local terms energy: -126.719802 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -185.204280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.204280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.204280 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -68.896 Base-Backbone interact. energy: -1.299 local terms energy: -109.827936 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -763.059217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.059217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.059217 (E_RNA) where: Base-Base interactions energy: -528.820 where: short stacking energy: -242.689 Base-Backbone interact. energy: -1.617 local terms energy: -232.622494 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -67.311 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -728.049416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.049416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.049416 (E_RNA) where: Base-Base interactions energy: -500.560 where: short stacking energy: -220.194 Base-Backbone interact. energy: -1.836 local terms energy: -225.653274 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -62.286 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -690.408529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.408529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.408529 (E_RNA) where: Base-Base interactions energy: -461.316 where: short stacking energy: -193.670 Base-Backbone interact. energy: -0.647 local terms energy: -228.445661 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -624.419913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.419913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.419913 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -172.219 Base-Backbone interact. energy: -2.291 local terms energy: -217.580464 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -623.426170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.426170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.426170 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -179.398 Base-Backbone interact. energy: -1.890 local terms energy: -202.351883 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -28.477 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -558.942702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.942702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942702 (E_RNA) where: Base-Base interactions energy: -345.435 where: short stacking energy: -157.530 Base-Backbone interact. energy: 0.132 local terms energy: -213.639300 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -54.290 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -433.153505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.153505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.153505 (E_RNA) where: Base-Base interactions energy: -256.855 where: short stacking energy: -123.562 Base-Backbone interact. energy: 0.322 local terms energy: -176.621012 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -33.583 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -317.490357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.490357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.490357 (E_RNA) where: Base-Base interactions energy: -166.177 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.494 local terms energy: -150.819056 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -216.390119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.390119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.390119 (E_RNA) where: Base-Base interactions energy: -85.168 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.018 local terms energy: -131.204339 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: 2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -201.243002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.243002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.243002 (E_RNA) where: Base-Base interactions energy: -88.839 where: short stacking energy: -76.494 Base-Backbone interact. energy: 1.576 local terms energy: -113.979376 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -1.561 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: 277 Temperature: 0.900000 Total energy: -765.725703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.725703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.725703 (E_RNA) where: Base-Base interactions energy: -527.793 where: short stacking energy: -238.791 Base-Backbone interact. energy: 0.240 local terms energy: -238.173281 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -70.533 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -738.635510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.635510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.635510 (E_RNA) where: Base-Base interactions energy: -495.143 where: short stacking energy: -220.220 Base-Backbone interact. energy: 0.857 local terms energy: -244.349989 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -669.738766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.738766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.738766 (E_RNA) where: Base-Base interactions energy: -465.536 where: short stacking energy: -175.989 Base-Backbone interact. energy: 1.105 local terms energy: -205.307843 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -655.747268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.747268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.747268 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -194.380 Base-Backbone interact. energy: -0.302 local terms energy: -218.574497 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -609.599958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.599958 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -181.691 Base-Backbone interact. energy: -0.100 local terms energy: -198.488467 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -45.832 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -557.557722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.557722 (E_RNA) where: Base-Base interactions energy: -363.988 where: short stacking energy: -163.356 Base-Backbone interact. energy: -2.474 local terms energy: -191.096089 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -407.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.059139 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -121.056 Base-Backbone interact. energy: -1.320 local terms energy: -147.857576 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -19.023 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -343.201263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.201263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.201263 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -111.539 Base-Backbone interact. energy: 2.707 local terms energy: -145.342798 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -197.720907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.720907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.720907 (E_RNA) where: Base-Base interactions energy: -63.363 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.880 local terms energy: -133.478267 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -192.718166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.718166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.718166 (E_RNA) where: Base-Base interactions energy: -79.677 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.304 local terms energy: -112.736680 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -770.550290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.550290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.550290 (E_RNA) where: Base-Base interactions energy: -524.369 where: short stacking energy: -232.777 Base-Backbone interact. energy: -1.703 local terms energy: -244.477914 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -65.654 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -749.082187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.082187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.082187 (E_RNA) where: Base-Base interactions energy: -510.450 where: short stacking energy: -225.803 Base-Backbone interact. energy: -0.976 local terms energy: -237.656129 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -666.885511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.885511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.885511 (E_RNA) where: Base-Base interactions energy: -456.707 where: short stacking energy: -174.454 Base-Backbone interact. energy: -1.202 local terms energy: -208.975798 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -626.242418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.242418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.242418 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -186.400 Base-Backbone interact. energy: -0.387 local terms energy: -220.375475 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -59.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -597.295190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.295190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295190 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -180.614 Base-Backbone interact. energy: 0.638 local terms energy: -201.434940 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -571.984837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984837 (E_RNA) where: Base-Base interactions energy: -395.468 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.363 local terms energy: -176.153268 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -438.828905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.828905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.828905 (E_RNA) where: Base-Base interactions energy: -260.520 where: short stacking energy: -128.810 Base-Backbone interact. energy: 0.147 local terms energy: -178.455190 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -318.095815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.095815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095815 (E_RNA) where: Base-Base interactions energy: -156.823 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.652 local terms energy: -160.621020 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -233.457843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.457843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.457843 (E_RNA) where: Base-Base interactions energy: -99.793 where: short stacking energy: -76.115 Base-Backbone interact. energy: 5.585 local terms energy: -139.249846 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -202.743160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.743160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.743160 (E_RNA) where: Base-Base interactions energy: -70.558 where: short stacking energy: -51.628 Base-Backbone interact. energy: -1.083 local terms energy: -131.103030 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: 6.378 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: 279 Temperature: 0.900000 Total energy: -773.606336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.606336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.606336 (E_RNA) where: Base-Base interactions energy: -538.963 where: short stacking energy: -243.200 Base-Backbone interact. energy: -0.674 local terms energy: -233.969536 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -65.401 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -752.794870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.794870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.794870 (E_RNA) where: Base-Base interactions energy: -507.987 where: short stacking energy: -228.659 Base-Backbone interact. energy: -0.664 local terms energy: -244.144058 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -30.540 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -694.943168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.943168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.943168 (E_RNA) where: Base-Base interactions energy: -475.964 where: short stacking energy: -207.497 Base-Backbone interact. energy: -1.054 local terms energy: -217.925281 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -635.806028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.806028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.806028 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -194.228 Base-Backbone interact. energy: 2.864 local terms energy: -227.521502 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -583.220362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.220362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220362 (E_RNA) where: Base-Base interactions energy: -374.848 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.229 local terms energy: -208.143947 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -44.500 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -588.568464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568464 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -169.661 Base-Backbone interact. energy: -1.801 local terms energy: -199.450714 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -47.418 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -458.142660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.142660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.142660 (E_RNA) where: Base-Base interactions energy: -286.476 where: short stacking energy: -140.716 Base-Backbone interact. energy: -1.673 local terms energy: -169.993890 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -303.349167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.349167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.349167 (E_RNA) where: Base-Base interactions energy: -160.191 where: short stacking energy: -92.954 Base-Backbone interact. energy: 1.417 local terms energy: -144.574885 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -214.892105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.892105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.892105 (E_RNA) where: Base-Base interactions energy: -79.956 where: short stacking energy: -52.242 Base-Backbone interact. energy: 0.422 local terms energy: -135.358057 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -186.519898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.519898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.519898 (E_RNA) where: Base-Base interactions energy: -68.461 where: short stacking energy: -62.145 Base-Backbone interact. energy: 4.187 local terms energy: -122.245056 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: 3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -774.497656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.497656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.497656 (E_RNA) where: Base-Base interactions energy: -531.069 where: short stacking energy: -235.804 Base-Backbone interact. energy: -1.878 local terms energy: -241.550571 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -64.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -734.250020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.250020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.250020 (E_RNA) where: Base-Base interactions energy: -499.716 where: short stacking energy: -225.922 Base-Backbone interact. energy: -0.194 local terms energy: -234.339964 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -718.005817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.005817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.005817 (E_RNA) where: Base-Base interactions energy: -490.620 where: short stacking energy: -202.945 Base-Backbone interact. energy: 0.462 local terms energy: -227.847665 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -655.036562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.036562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.036562 (E_RNA) where: Base-Base interactions energy: -456.466 where: short stacking energy: -195.987 Base-Backbone interact. energy: -0.962 local terms energy: -197.608864 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.783 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: 280 Temperature: 1.100000 Total energy: -599.652586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.652586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652586 (E_RNA) where: Base-Base interactions energy: -407.595 where: short stacking energy: -188.774 Base-Backbone interact. energy: -0.691 local terms energy: -191.366700 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -27.409 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -536.180751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.180751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180751 (E_RNA) where: Base-Base interactions energy: -334.516 where: short stacking energy: -155.800 Base-Backbone interact. energy: 2.803 local terms energy: -204.467842 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -38.448 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -432.255141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.255141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.255141 (E_RNA) where: Base-Base interactions energy: -257.464 where: short stacking energy: -139.681 Base-Backbone interact. energy: 1.341 local terms energy: -176.132339 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -323.276352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.276352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276352 (E_RNA) where: Base-Base interactions energy: -183.166 where: short stacking energy: -89.239 Base-Backbone interact. energy: 0.737 local terms energy: -140.846770 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -5.523 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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -226.912588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.912588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.912588 (E_RNA) where: Base-Base interactions energy: -85.083 where: short stacking energy: -69.444 Base-Backbone interact. energy: 0.107 local terms energy: -141.937474 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -2.710 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -201.581440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.581440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.581440 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -63.074 Base-Backbone interact. energy: -0.782 local terms energy: -136.923362 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -766.259716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.259716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.259716 (E_RNA) where: Base-Base interactions energy: -529.813 where: short stacking energy: -235.292 Base-Backbone interact. energy: 0.086 local terms energy: -236.532832 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -732.143913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.143913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.143913 (E_RNA) where: Base-Base interactions energy: -506.899 where: short stacking energy: -214.902 Base-Backbone interact. energy: -0.750 local terms energy: -224.494671 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -59.192 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -689.245096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.245096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.245096 (E_RNA) where: Base-Base interactions energy: -481.085 where: short stacking energy: -194.618 Base-Backbone interact. energy: -1.076 local terms energy: -207.083977 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -52.069 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -639.814109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.814109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.814109 (E_RNA) where: Base-Base interactions energy: -436.199 where: short stacking energy: -185.091 Base-Backbone interact. energy: -1.230 local terms energy: -202.384823 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -590.123053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123053 (E_RNA) where: Base-Base interactions energy: -403.654 where: short stacking energy: -184.990 Base-Backbone interact. energy: -0.666 local terms energy: -185.803388 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -559.816222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816222 (E_RNA) where: Base-Base interactions energy: -362.699 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.741 local terms energy: -196.376664 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -48.205 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -418.736380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.736380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.736380 (E_RNA) where: Base-Base interactions energy: -257.855 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.176 local terms energy: -160.705500 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -28.623 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -328.158275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.158275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.158275 (E_RNA) where: Base-Base interactions energy: -176.157 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.192 local terms energy: -151.809466 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -201.484813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.484813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.484813 (E_RNA) where: Base-Base interactions energy: -87.264 where: short stacking energy: -66.529 Base-Backbone interact. energy: -0.652 local terms energy: -113.568249 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -198.024625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.024625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.024625 (E_RNA) where: Base-Base interactions energy: -82.846 where: short stacking energy: -58.570 Base-Backbone interact. energy: -0.420 local terms energy: -114.759178 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: 6.141 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: 282 Temperature: 0.900000 Total energy: -773.002839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.002839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.002839 (E_RNA) where: Base-Base interactions energy: -526.488 where: short stacking energy: -226.028 Base-Backbone interact. energy: -1.090 local terms energy: -245.424206 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -64.049 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -737.096620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.096620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.096620 (E_RNA) where: Base-Base interactions energy: -517.565 where: short stacking energy: -224.340 Base-Backbone interact. energy: -1.201 local terms energy: -218.330792 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -65.563 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -723.848780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.848780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.848780 (E_RNA) where: Base-Base interactions energy: -501.112 where: short stacking energy: -200.222 Base-Backbone interact. energy: 0.147 local terms energy: -222.883775 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -658.362575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.362575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.362575 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -206.332 Base-Backbone interact. energy: -0.470 local terms energy: -215.252372 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -64.124 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: 282 Temperature: 1.100000 Total energy: -584.772313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772313 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -192.942 Base-Backbone interact. energy: 0.332 local terms energy: -187.040054 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -56.357 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -523.249727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.249727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.249727 (E_RNA) where: Base-Base interactions energy: -340.727 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.976 local terms energy: -181.546775 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -434.015814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.015814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.015814 (E_RNA) where: Base-Base interactions energy: -256.182 where: short stacking energy: -141.544 Base-Backbone interact. energy: -1.333 local terms energy: -176.500254 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -30.577 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -332.307958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.307958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.307958 (E_RNA) where: Base-Base interactions energy: -195.726 where: short stacking energy: -95.641 Base-Backbone interact. energy: -1.100 local terms energy: -135.481831 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -215.746723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.746723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.746723 (E_RNA) where: Base-Base interactions energy: -76.536 where: short stacking energy: -68.414 Base-Backbone interact. energy: -2.741 local terms energy: -136.470562 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -252.140934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.140934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.140934 (E_RNA) where: Base-Base interactions energy: -118.058 where: short stacking energy: -60.961 Base-Backbone interact. energy: 0.289 local terms energy: -134.372068 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -756.618727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.618727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.618727 (E_RNA) where: Base-Base interactions energy: -514.845 where: short stacking energy: -227.418 Base-Backbone interact. energy: -0.502 local terms energy: -241.271291 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -739.880865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.880865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.880865 (E_RNA) where: Base-Base interactions energy: -511.697 where: short stacking energy: -219.527 Base-Backbone interact. energy: -0.099 local terms energy: -228.084809 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -721.539035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.539035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.539035 (E_RNA) where: Base-Base interactions energy: -505.811 where: short stacking energy: -195.728 Base-Backbone interact. energy: 1.312 local terms energy: -217.040465 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -656.265934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.265934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.265934 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -188.530 Base-Backbone interact. energy: -0.377 local terms energy: -213.079805 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -627.495364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.495364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.495364 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -201.924 Base-Backbone interact. energy: 0.442 local terms energy: -186.245509 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -551.648857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648857 (E_RNA) where: Base-Base interactions energy: -371.445 where: short stacking energy: -179.843 Base-Backbone interact. energy: 1.556 local terms energy: -181.759753 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -403.156571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.156571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.156571 (E_RNA) where: Base-Base interactions energy: -248.070 where: short stacking energy: -121.044 Base-Backbone interact. energy: 0.152 local terms energy: -155.238719 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -18.455 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -335.738248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.738248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.738248 (E_RNA) where: Base-Base interactions energy: -197.299 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.639 local terms energy: -137.800022 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -234.010507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.010507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.010507 (E_RNA) where: Base-Base interactions energy: -107.618 where: short stacking energy: -72.003 Base-Backbone interact. energy: 1.896 local terms energy: -128.288360 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -308.267648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.267648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.267648 (E_RNA) where: Base-Base interactions energy: -170.906 where: short stacking energy: -89.517 Base-Backbone interact. energy: -1.081 local terms energy: -136.280830 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -759.465304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.465304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.465304 (E_RNA) where: Base-Base interactions energy: -523.215 where: short stacking energy: -215.474 Base-Backbone interact. energy: -2.389 local terms energy: -233.860933 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -712.574002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.574002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.574002 (E_RNA) where: Base-Base interactions energy: -494.620 where: short stacking energy: -210.067 Base-Backbone interact. energy: -0.296 local terms energy: -217.658126 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -710.126198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.126198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.126198 (E_RNA) where: Base-Base interactions energy: -484.797 where: short stacking energy: -198.557 Base-Backbone interact. energy: 4.689 local terms energy: -230.018359 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -673.779830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.779830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.779830 (E_RNA) where: Base-Base interactions energy: -456.823 where: short stacking energy: -211.798 Base-Backbone interact. energy: 0.881 local terms energy: -217.838557 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -639.956022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.956022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.956022 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -185.202 Base-Backbone interact. energy: -0.214 local terms energy: -213.570389 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -536.987462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.987462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.987462 (E_RNA) where: Base-Base interactions energy: -343.558 where: short stacking energy: -156.803 Base-Backbone interact. energy: -1.299 local terms energy: -192.130942 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -20.890 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -394.165313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.165313 (E_RNA) where: Base-Base interactions energy: -238.263 where: short stacking energy: -118.758 Base-Backbone interact. energy: -1.470 local terms energy: -154.432569 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -335.886605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.886605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.886605 (E_RNA) where: Base-Base interactions energy: -178.574 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.857 local terms energy: -156.455154 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -362.486638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.486638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.486638 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.541 local terms energy: -152.048813 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -189.089839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.089839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.089839 (E_RNA) where: Base-Base interactions energy: -76.956 where: short stacking energy: -73.049 Base-Backbone interact. energy: -0.091 local terms energy: -112.042954 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: 2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -770.624231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.624231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.624231 (E_RNA) where: Base-Base interactions energy: -536.060 where: short stacking energy: -222.891 Base-Backbone interact. energy: -2.021 local terms energy: -232.542577 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -62.197 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -735.653264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.653264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.653264 (E_RNA) where: Base-Base interactions energy: -494.349 where: short stacking energy: -226.853 Base-Backbone interact. energy: -1.111 local terms energy: -240.193229 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -703.715356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.715356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.715356 (E_RNA) where: Base-Base interactions energy: -484.432 where: short stacking energy: -201.066 Base-Backbone interact. energy: -2.760 local terms energy: -216.523563 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -646.430739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.430739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.430739 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -196.433 Base-Backbone interact. energy: 0.086 local terms energy: -233.065563 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -623.723509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.723509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.723509 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -177.766 Base-Backbone interact. energy: 1.354 local terms energy: -206.673620 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -52.388 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: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -541.848919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.848919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.848919 (E_RNA) where: Base-Base interactions energy: -352.520 where: short stacking energy: -169.763 Base-Backbone interact. energy: 0.098 local terms energy: -189.426590 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -396.214558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.214558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.214558 (E_RNA) where: Base-Base interactions energy: -243.999 where: short stacking energy: -110.308 Base-Backbone interact. energy: -0.327 local terms energy: -151.888819 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -19.152 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: 285 Temperature: 1.250000 Total energy: -413.042112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.042112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.042112 (E_RNA) where: Base-Base interactions energy: -264.624 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.191 local terms energy: -148.227340 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -338.340987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.340987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.340987 (E_RNA) where: Base-Base interactions energy: -193.683 where: short stacking energy: -103.329 Base-Backbone interact. energy: 1.236 local terms energy: -145.894315 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -197.140787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.140787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.140787 (E_RNA) where: Base-Base interactions energy: -70.879 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.793 local terms energy: -125.468688 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -3.494 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -748.678030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.678030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.678030 (E_RNA) where: Base-Base interactions energy: -519.657 where: short stacking energy: -221.820 Base-Backbone interact. energy: -0.152 local terms energy: -228.869162 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -62.587 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -742.210085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.210085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.210085 (E_RNA) where: Base-Base interactions energy: -516.266 where: short stacking energy: -214.846 Base-Backbone interact. energy: -1.023 local terms energy: -224.921311 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -697.128220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.128220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.128220 (E_RNA) where: Base-Base interactions energy: -486.638 where: short stacking energy: -204.016 Base-Backbone interact. energy: -0.274 local terms energy: -210.215481 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -670.435454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.435454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.435454 (E_RNA) where: Base-Base interactions energy: -456.220 where: short stacking energy: -210.075 Base-Backbone interact. energy: -2.292 local terms energy: -211.922802 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -661.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.623461 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.519 local terms energy: -224.981345 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -546.357526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.357526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.357526 (E_RNA) where: Base-Base interactions energy: -341.594 where: short stacking energy: -161.941 Base-Backbone interact. energy: 0.535 local terms energy: -205.298357 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -38.406 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: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -465.498452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.498452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.498452 (E_RNA) where: Base-Base interactions energy: -297.467 where: short stacking energy: -118.997 Base-Backbone interact. energy: -1.795 local terms energy: -166.236271 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -402.569416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.569416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.569416 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -108.587 Base-Backbone interact. energy: -1.882 local terms energy: -165.256330 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -20.956 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: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -345.639954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.639954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.639954 (E_RNA) where: Base-Base interactions energy: -201.164 where: short stacking energy: -101.921 Base-Backbone interact. energy: -2.124 local terms energy: -142.351546 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -196.282960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.282960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.282960 (E_RNA) where: Base-Base interactions energy: -74.367 where: short stacking energy: -65.876 Base-Backbone interact. energy: 3.776 local terms energy: -125.692710 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: 6.977 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -780.522967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.522967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.522967 (E_RNA) where: Base-Base interactions energy: -538.440 where: short stacking energy: -221.726 Base-Backbone interact. energy: -1.090 local terms energy: -240.992057 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -740.610547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.610547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.610547 (E_RNA) where: Base-Base interactions energy: -511.709 where: short stacking energy: -226.102 Base-Backbone interact. energy: 0.474 local terms energy: -229.375914 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -63.336 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -700.667205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.667205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.667205 (E_RNA) where: Base-Base interactions energy: -477.892 where: short stacking energy: -194.314 Base-Backbone interact. energy: 0.445 local terms energy: -223.219411 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -676.516304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.516304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.516304 (E_RNA) where: Base-Base interactions energy: -455.664 where: short stacking energy: -210.729 Base-Backbone interact. energy: -0.788 local terms energy: -220.064414 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -652.850828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.850828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.850828 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -194.856 Base-Backbone interact. energy: 0.610 local terms energy: -220.642688 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -61.399 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -533.308115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.308115 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -155.692 Base-Backbone interact. energy: 0.882 local terms energy: -183.508033 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -444.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458142 (E_RNA) where: Base-Base interactions energy: -276.416 where: short stacking energy: -112.645 Base-Backbone interact. energy: 1.206 local terms energy: -169.247563 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -429.325409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.325409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.325409 (E_RNA) where: Base-Base interactions energy: -260.692 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.772 local terms energy: -167.861784 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -335.584170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.584170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.584170 (E_RNA) where: Base-Base interactions energy: -184.942 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.380 local terms energy: -150.261630 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -247.706799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.706799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.706799 (E_RNA) where: Base-Base interactions energy: -108.314 where: short stacking energy: -60.089 Base-Backbone interact. energy: 0.543 local terms energy: -139.935874 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -755.748534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.748534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.748534 (E_RNA) where: Base-Base interactions energy: -513.814 where: short stacking energy: -213.051 Base-Backbone interact. energy: -1.285 local terms energy: -240.649940 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -65.807 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -747.471451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.471451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.471451 (E_RNA) where: Base-Base interactions energy: -511.177 where: short stacking energy: -214.702 Base-Backbone interact. energy: 1.067 local terms energy: -237.361771 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -688.452297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.452297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.452297 (E_RNA) where: Base-Base interactions energy: -473.062 where: short stacking energy: -187.639 Base-Backbone interact. energy: -2.188 local terms energy: -213.202782 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -661.322269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.322269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.322269 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -198.471 Base-Backbone interact. energy: -0.238 local terms energy: -214.026877 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -641.335934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.335934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.335934 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -185.609 Base-Backbone interact. energy: -1.275 local terms energy: -207.679245 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -531.778993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778993 (E_RNA) where: Base-Base interactions energy: -331.968 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.279 local terms energy: -199.532002 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -424.898386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.898386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.898386 (E_RNA) where: Base-Base interactions energy: -254.047 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.662 local terms energy: -170.189037 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -21.399 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: 288 Temperature: 1.250000 Total energy: -433.642280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.642280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.642280 (E_RNA) where: Base-Base interactions energy: -271.850 where: short stacking energy: -124.953 Base-Backbone interact. energy: 0.279 local terms energy: -162.071903 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -20.480 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -324.440817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.440817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440817 (E_RNA) where: Base-Base interactions energy: -171.405 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.859 local terms energy: -152.177537 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -22.701 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -247.161022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.161022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.161022 (E_RNA) where: Base-Base interactions energy: -114.262 where: short stacking energy: -69.782 Base-Backbone interact. energy: 0.011 local terms energy: -132.909827 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -748.775466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.775466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.775466 (E_RNA) where: Base-Base interactions energy: -512.390 where: short stacking energy: -224.414 Base-Backbone interact. energy: -0.963 local terms energy: -235.422487 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -62.116 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -747.011158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.011158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.011158 (E_RNA) where: Base-Base interactions energy: -511.795 where: short stacking energy: -222.173 Base-Backbone interact. energy: -0.581 local terms energy: -234.635822 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -678.527405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.527405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.527405 (E_RNA) where: Base-Base interactions energy: -474.720 where: short stacking energy: -193.685 Base-Backbone interact. energy: 0.772 local terms energy: -204.579169 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -665.554017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.554017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.554017 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -201.238 Base-Backbone interact. energy: 0.272 local terms energy: -249.723609 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -69.969 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: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -644.696009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.696009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.696009 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -187.355 Base-Backbone interact. energy: -0.887 local terms energy: -209.092981 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -59.117 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: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -581.367412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367412 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.302 local terms energy: -197.191801 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -427.410772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.410772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.410772 (E_RNA) where: Base-Base interactions energy: -267.661 where: short stacking energy: -144.604 Base-Backbone interact. energy: -0.721 local terms energy: -159.028886 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -22.446 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -447.984769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.984769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.984769 (E_RNA) where: Base-Base interactions energy: -288.870 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.715 local terms energy: -158.399171 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -313.218583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.218583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.218583 (E_RNA) where: Base-Base interactions energy: -170.313 where: short stacking energy: -90.845 Base-Backbone interact. energy: -0.750 local terms energy: -142.156146 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -273.940294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.940294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.940294 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.109 local terms energy: -149.276900 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -19.201 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: 290 Temperature: 0.900000 Total energy: -757.922721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.922721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.922721 (E_RNA) where: Base-Base interactions energy: -523.197 where: short stacking energy: -229.563 Base-Backbone interact. energy: -1.120 local terms energy: -233.605669 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -61.588 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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -720.147473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.147473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.147473 (E_RNA) where: Base-Base interactions energy: -500.132 where: short stacking energy: -208.522 Base-Backbone interact. energy: 0.102 local terms energy: -220.117486 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -676.417237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.417237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.417237 (E_RNA) where: Base-Base interactions energy: -474.926 where: short stacking energy: -186.050 Base-Backbone interact. energy: -0.967 local terms energy: -200.524423 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -640.577957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.577957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.577957 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -190.960 Base-Backbone interact. energy: -0.601 local terms energy: -223.119180 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -654.724379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.724379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.724379 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -200.779 Base-Backbone interact. energy: -0.801 local terms energy: -210.188054 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -561.776581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.776581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.776581 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -171.513 Base-Backbone interact. energy: -1.196 local terms energy: -194.339927 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -426.834299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.834299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.834299 (E_RNA) where: Base-Base interactions energy: -264.337 where: short stacking energy: -130.264 Base-Backbone interact. energy: -0.892 local terms energy: -161.605457 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -484.857862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.857862 (E_RNA) where: Base-Base interactions energy: -328.281 where: short stacking energy: -136.760 Base-Backbone interact. energy: 1.135 local terms energy: -157.711716 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -28.234 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -327.677679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.677679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.677679 (E_RNA) where: Base-Base interactions energy: -181.706 where: short stacking energy: -86.693 Base-Backbone interact. energy: -1.901 local terms energy: -144.071299 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -235.038654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.038654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.038654 (E_RNA) where: Base-Base interactions energy: -94.830 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.512 local terms energy: -139.696030 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -763.908613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.908613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.908613 (E_RNA) where: Base-Base interactions energy: -532.020 where: short stacking energy: -231.807 Base-Backbone interact. energy: -0.909 local terms energy: -230.978847 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -726.471914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.471914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.471914 (E_RNA) where: Base-Base interactions energy: -499.284 where: short stacking energy: -217.935 Base-Backbone interact. energy: -1.233 local terms energy: -225.954975 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -693.560289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.560289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.560289 (E_RNA) where: Base-Base interactions energy: -470.660 where: short stacking energy: -186.829 Base-Backbone interact. energy: -1.231 local terms energy: -221.669323 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -647.491272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.491272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.491272 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -183.990 Base-Backbone interact. energy: -0.412 local terms energy: -210.647826 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -653.437454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.437454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.437454 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -200.697 Base-Backbone interact. energy: -0.402 local terms energy: -214.050861 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -576.108571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108571 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -169.104 Base-Backbone interact. energy: -1.249 local terms energy: -200.936959 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.521 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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -420.748352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.748352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.748352 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -120.533 Base-Backbone interact. energy: 2.154 local terms energy: -163.375037 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -491.516487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.516487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.516487 (E_RNA) where: Base-Base interactions energy: -324.593 where: short stacking energy: -145.233 Base-Backbone interact. energy: 4.871 local terms energy: -171.795066 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -35.397 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -313.560105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.560105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.560105 (E_RNA) where: Base-Base interactions energy: -184.797 where: short stacking energy: -97.112 Base-Backbone interact. energy: -1.972 local terms energy: -126.791519 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -228.200727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.200727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.200727 (E_RNA) where: Base-Base interactions energy: -100.817 where: short stacking energy: -51.817 Base-Backbone interact. energy: 3.755 local terms energy: -131.138993 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -19.001 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -750.901222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.901222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.901222 (E_RNA) where: Base-Base interactions energy: -504.547 where: short stacking energy: -223.689 Base-Backbone interact. energy: -1.172 local terms energy: -245.182454 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -66.697 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: 292 Temperature: 0.950000 Total energy: -746.452467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.452467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.452467 (E_RNA) where: Base-Base interactions energy: -505.635 where: short stacking energy: -217.869 Base-Backbone interact. energy: -0.358 local terms energy: -240.459368 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -694.622901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.622901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.622901 (E_RNA) where: Base-Base interactions energy: -465.829 where: short stacking energy: -225.630 Base-Backbone interact. energy: -0.951 local terms energy: -227.842444 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -69.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -675.741483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.741483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.741483 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -184.502 Base-Backbone interact. energy: -1.937 local terms energy: -226.485696 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -59.917 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -670.366099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.366099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.366099 (E_RNA) where: Base-Base interactions energy: -462.345 where: short stacking energy: -210.271 Base-Backbone interact. energy: -0.062 local terms energy: -207.958515 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -547.917377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917377 (E_RNA) where: Base-Base interactions energy: -354.687 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.579 local terms energy: -192.650821 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -510.702703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.702703 (E_RNA) where: Base-Base interactions energy: -330.653 where: short stacking energy: -131.673 Base-Backbone interact. energy: -1.759 local terms energy: -178.290966 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -415.986560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.986560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.986560 (E_RNA) where: Base-Base interactions energy: -244.465 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.091 local terms energy: -171.431036 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -311.534980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.534980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.534980 (E_RNA) where: Base-Base interactions energy: -167.152 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.780 local terms energy: -143.603560 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -277.082634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.082634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.082634 (E_RNA) where: Base-Base interactions energy: -128.520 where: short stacking energy: -73.446 Base-Backbone interact. energy: 0.655 local terms energy: -149.217169 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -754.221220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.221220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.221220 (E_RNA) where: Base-Base interactions energy: -515.995 where: short stacking energy: -229.696 Base-Backbone interact. energy: -0.063 local terms energy: -238.163882 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -71.396 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: -752.143958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.143958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.143958 (E_RNA) where: Base-Base interactions energy: -526.577 where: short stacking energy: -224.714 Base-Backbone interact. energy: 0.627 local terms energy: -226.194196 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -63.348 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -714.951305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.951305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.951305 (E_RNA) where: Base-Base interactions energy: -464.872 where: short stacking energy: -232.812 Base-Backbone interact. energy: -0.007 local terms energy: -250.072253 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -77.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -666.408594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.408594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.408594 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -204.183 Base-Backbone interact. energy: -0.011 local terms energy: -220.002005 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -56.529 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -625.243476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.243476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.243476 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -176.018 Base-Backbone interact. energy: -1.621 local terms energy: -198.561129 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -22.404 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -559.128925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128925 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.796 local terms energy: -176.747446 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -530.520691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.520691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520691 (E_RNA) where: Base-Base interactions energy: -359.112 where: short stacking energy: -144.987 Base-Backbone interact. energy: 2.316 local terms energy: -173.725248 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -43.524 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -375.904810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.904810 (E_RNA) where: Base-Base interactions energy: -227.743 where: short stacking energy: -113.067 Base-Backbone interact. energy: -0.975 local terms energy: -147.186323 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -318.818468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.818468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.818468 (E_RNA) where: Base-Base interactions energy: -159.252 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.849 local terms energy: -158.717013 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -13.255 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: 293 Temperature: 1.350000 Total energy: -268.604317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.604317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.604317 (E_RNA) where: Base-Base interactions energy: -125.152 where: short stacking energy: -77.749 Base-Backbone interact. energy: -0.609 local terms energy: -142.843502 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -751.465788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.465788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.465788 (E_RNA) where: Base-Base interactions energy: -522.856 where: short stacking energy: -225.561 Base-Backbone interact. energy: -0.230 local terms energy: -228.380261 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -68.741 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -732.807347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.807347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.807347 (E_RNA) where: Base-Base interactions energy: -501.488 where: short stacking energy: -209.048 Base-Backbone interact. energy: -0.836 local terms energy: -230.483851 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -695.924892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.924892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.924892 (E_RNA) where: Base-Base interactions energy: -460.463 where: short stacking energy: -215.695 Base-Backbone interact. energy: -1.213 local terms energy: -234.248529 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -663.785977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.785977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.785977 (E_RNA) where: Base-Base interactions energy: -458.404 where: short stacking energy: -216.228 Base-Backbone interact. energy: -0.256 local terms energy: -205.125992 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -641.724419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.724419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.724419 (E_RNA) where: Base-Base interactions energy: -452.929 where: short stacking energy: -192.274 Base-Backbone interact. energy: -1.230 local terms energy: -187.566219 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -597.272275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.272275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272275 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.362 local terms energy: -203.666761 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -519.724529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.724529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724529 (E_RNA) where: Base-Base interactions energy: -337.215 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.782 local terms energy: -181.727742 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -399.415228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.415228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.415228 (E_RNA) where: Base-Base interactions energy: -247.161 where: short stacking energy: -111.387 Base-Backbone interact. energy: -0.335 local terms energy: -151.919912 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -297.620637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.620637 (E_RNA) where: Base-Base interactions energy: -148.171 where: short stacking energy: -79.647 Base-Backbone interact. energy: -1.372 local terms energy: -148.078182 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -259.866580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.866580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.866580 (E_RNA) where: Base-Base interactions energy: -131.750 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.588 local terms energy: -127.528752 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -5.966 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -753.104512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.104512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.104512 (E_RNA) where: Base-Base interactions energy: -505.079 where: short stacking energy: -225.432 Base-Backbone interact. energy: 1.204 local terms energy: -249.230058 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -746.079024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.079024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.079024 (E_RNA) where: Base-Base interactions energy: -525.845 where: short stacking energy: -238.656 Base-Backbone interact. energy: 0.465 local terms energy: -220.699457 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -711.196889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.196889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.196889 (E_RNA) where: Base-Base interactions energy: -479.897 where: short stacking energy: -230.505 Base-Backbone interact. energy: -0.476 local terms energy: -230.824204 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -641.613533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.613533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.613533 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -184.353 Base-Backbone interact. energy: -0.357 local terms energy: -196.423854 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -640.237606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.237606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.237606 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -196.304 Base-Backbone interact. energy: -0.579 local terms energy: -210.998718 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -55.910 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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -594.945023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.945023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945023 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -178.377 Base-Backbone interact. energy: -0.218 local terms energy: -188.271092 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -46.972 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -494.623725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.623725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.623725 (E_RNA) where: Base-Base interactions energy: -328.372 where: short stacking energy: -148.500 Base-Backbone interact. energy: -0.336 local terms energy: -165.915522 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -399.707913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.707913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.707913 (E_RNA) where: Base-Base interactions energy: -231.688 where: short stacking energy: -111.753 Base-Backbone interact. energy: -1.013 local terms energy: -167.007666 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -295.930142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.930142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.930142 (E_RNA) where: Base-Base interactions energy: -169.068 where: short stacking energy: -92.448 Base-Backbone interact. energy: -1.491 local terms energy: -125.371603 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -186.266255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.266255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.266255 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -59.884 Base-Backbone interact. energy: 0.634 local terms energy: -122.521431 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -18.281 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -746.189611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.189611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.189611 (E_RNA) where: Base-Base interactions energy: -506.080 where: short stacking energy: -220.833 Base-Backbone interact. energy: -0.428 local terms energy: -239.682395 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -69.572 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -734.592870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.592870 (E_RNA) where: Base-Base interactions energy: -501.802 where: short stacking energy: -218.079 Base-Backbone interact. energy: -0.744 local terms energy: -232.046788 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -64.511 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -686.861235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.861235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.861235 (E_RNA) where: Base-Base interactions energy: -451.591 where: short stacking energy: -223.073 Base-Backbone interact. energy: -0.136 local terms energy: -235.134990 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -667.263820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.263820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.263820 (E_RNA) where: Base-Base interactions energy: -448.458 where: short stacking energy: -183.973 Base-Backbone interact. energy: -0.982 local terms energy: -217.823184 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -575.654016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654016 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -167.091 Base-Backbone interact. energy: -2.532 local terms energy: -197.476551 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -622.140544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.140544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.140544 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -196.311 Base-Backbone interact. energy: -0.728 local terms energy: -203.901132 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -56.257 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -476.690354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.690354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.690354 (E_RNA) where: Base-Base interactions energy: -312.285 where: short stacking energy: -127.472 Base-Backbone interact. energy: 1.420 local terms energy: -165.824572 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -404.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.293319 (E_RNA) where: Base-Base interactions energy: -234.771 where: short stacking energy: -124.448 Base-Backbone interact. energy: -1.586 local terms energy: -167.936367 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -23.376 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: 296 Temperature: 1.300000 Total energy: -198.205625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.205625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.205625 (E_RNA) where: Base-Base interactions energy: -53.012 where: short stacking energy: -49.953 Base-Backbone interact. energy: -0.654 local terms energy: -144.538857 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -284.666880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.666880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.666880 (E_RNA) where: Base-Base interactions energy: -131.573 where: short stacking energy: -64.408 Base-Backbone interact. energy: 0.807 local terms energy: -153.900953 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -753.398565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.398565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.398565 (E_RNA) where: Base-Base interactions energy: -513.190 where: short stacking energy: -214.068 Base-Backbone interact. energy: -1.017 local terms energy: -239.192239 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -762.575054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.575054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.575054 (E_RNA) where: Base-Base interactions energy: -516.093 where: short stacking energy: -230.686 Base-Backbone interact. energy: -0.372 local terms energy: -246.109258 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -69.945 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: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -692.256373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.256373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.256373 (E_RNA) where: Base-Base interactions energy: -462.488 where: short stacking energy: -207.007 Base-Backbone interact. energy: -0.098 local terms energy: -229.670025 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -66.908 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -648.707434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.707434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.707434 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -191.259 Base-Backbone interact. energy: -2.010 local terms energy: -213.098587 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -55.043 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -593.737102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737102 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -183.266 Base-Backbone interact. energy: -0.518 local terms energy: -203.841139 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -627.083585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.083585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.083585 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -192.390 Base-Backbone interact. energy: 0.269 local terms energy: -205.245491 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -474.569738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.569738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.569738 (E_RNA) where: Base-Base interactions energy: -310.143 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.902 local terms energy: -163.524582 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -24.062 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -393.806593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.806593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.806593 (E_RNA) where: Base-Base interactions energy: -232.407 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.695 local terms energy: -160.704542 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -21.051 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -249.434136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.434136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.434136 (E_RNA) where: Base-Base interactions energy: -110.406 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.754 local terms energy: -138.273617 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -304.233774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.233774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.233774 (E_RNA) where: Base-Base interactions energy: -177.276 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.234 local terms energy: -126.723317 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -2.322 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: 298 Temperature: 0.900000 Total energy: -750.809394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.809394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.809394 (E_RNA) where: Base-Base interactions energy: -512.371 where: short stacking energy: -217.268 Base-Backbone interact. energy: -0.361 local terms energy: -238.077487 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -68.742 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -721.626865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.626865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.626865 (E_RNA) where: Base-Base interactions energy: -498.960 where: short stacking energy: -201.845 Base-Backbone interact. energy: -1.077 local terms energy: -221.590344 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -695.723544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.723544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.723544 (E_RNA) where: Base-Base interactions energy: -483.835 where: short stacking energy: -203.518 Base-Backbone interact. energy: -2.017 local terms energy: -209.870957 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -666.046961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.046961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.046961 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -203.425 Base-Backbone interact. energy: -0.264 local terms energy: -232.820988 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -59.468 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: 298 Temperature: 1.100000 Total energy: -644.686707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.686707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.686707 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -202.443 Base-Backbone interact. energy: -0.695 local terms energy: -199.305618 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -598.700320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700320 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.348 local terms energy: -212.772554 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -482.821950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.821950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.821950 (E_RNA) where: Base-Base interactions energy: -298.187 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.087 local terms energy: -184.548244 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -378.502887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502887 (E_RNA) where: Base-Base interactions energy: -221.644 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.146 local terms energy: -156.712474 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -10.926 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: 298 Temperature: 1.300000 Total energy: -350.002948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.002948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.002948 (E_RNA) where: Base-Base interactions energy: -186.695 where: short stacking energy: -110.330 Base-Backbone interact. energy: 1.768 local terms energy: -165.076349 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -21.691 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -239.460183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.460183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.460183 (E_RNA) where: Base-Base interactions energy: -109.927 where: short stacking energy: -64.433 Base-Backbone interact. energy: 1.067 local terms energy: -130.600827 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -750.835367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.835367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.835367 (E_RNA) where: Base-Base interactions energy: -511.513 where: short stacking energy: -225.094 Base-Backbone interact. energy: -0.530 local terms energy: -238.792062 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -724.746524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.746524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.746524 (E_RNA) where: Base-Base interactions energy: -490.552 where: short stacking energy: -207.961 Base-Backbone interact. energy: -1.486 local terms energy: -232.708611 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -702.439648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.439648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.439648 (E_RNA) where: Base-Base interactions energy: -483.053 where: short stacking energy: -204.520 Base-Backbone interact. energy: -0.425 local terms energy: -218.962295 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -672.870289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.870289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.870289 (E_RNA) where: Base-Base interactions energy: -458.411 where: short stacking energy: -213.673 Base-Backbone interact. energy: -0.538 local terms energy: -213.920613 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -23.234 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -656.407801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.407801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.407801 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -202.576 Base-Backbone interact. energy: -0.763 local terms energy: -219.540780 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -22.715 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -549.307528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307528 (E_RNA) where: Base-Base interactions energy: -354.747 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.975 local terms energy: -193.585649 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -529.609854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609854 (E_RNA) where: Base-Base interactions energy: -342.884 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.402 local terms energy: -186.323819 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -393.756592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.756592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.756592 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.103 local terms energy: -144.407117 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -18.479 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -296.681381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.681381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.681381 (E_RNA) where: Base-Base interactions energy: -154.610 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.701 local terms energy: -141.370180 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.107 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -195.931585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.931585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.931585 (E_RNA) where: Base-Base interactions energy: -76.942 where: short stacking energy: -51.399 Base-Backbone interact. energy: -1.308 local terms energy: -117.681779 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: 11.538 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -746.744187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.744187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.744187 (E_RNA) where: Base-Base interactions energy: -519.959 where: short stacking energy: -214.341 Base-Backbone interact. energy: -1.374 local terms energy: -225.411796 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -62.979 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: 300 Temperature: 0.950000 Total energy: -751.300998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.300998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.300998 (E_RNA) where: Base-Base interactions energy: -507.081 where: short stacking energy: -229.174 Base-Backbone interact. energy: -0.375 local terms energy: -243.844390 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -679.219332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.219332 (E_RNA) where: Base-Base interactions energy: -454.005 where: short stacking energy: -206.573 Base-Backbone interact. energy: -0.400 local terms energy: -224.814766 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -684.891529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.891529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.891529 (E_RNA) where: Base-Base interactions energy: -475.788 where: short stacking energy: -202.206 Base-Backbone interact. energy: -0.337 local terms energy: -208.766525 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -59.985 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -676.660664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.660664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.660664 (E_RNA) where: Base-Base interactions energy: -470.699 where: short stacking energy: -213.161 Base-Backbone interact. energy: 0.517 local terms energy: -206.478698 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -61.867 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -547.341653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.341653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.341653 (E_RNA) where: Base-Base interactions energy: -354.041 where: short stacking energy: -174.206 Base-Backbone interact. energy: -1.418 local terms energy: -191.882558 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -493.882294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.882294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.882294 (E_RNA) where: Base-Base interactions energy: -305.248 where: short stacking energy: -136.657 Base-Backbone interact. energy: -1.840 local terms energy: -186.795056 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -397.506915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.506915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.506915 (E_RNA) where: Base-Base interactions energy: -256.980 where: short stacking energy: -116.926 Base-Backbone interact. energy: 1.096 local terms energy: -141.622634 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -331.010830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.010830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.010830 (E_RNA) where: Base-Base interactions energy: -189.545 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.142 local terms energy: -141.323510 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -200.241980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.241980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.241980 (E_RNA) where: Base-Base interactions energy: -71.388 where: short stacking energy: -59.119 Base-Backbone interact. energy: 3.529 local terms energy: -132.382398 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: 2.377 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -761.938037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.938037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.938037 (E_RNA) where: Base-Base interactions energy: -537.855 where: short stacking energy: -228.349 Base-Backbone interact. energy: -1.527 local terms energy: -222.556095 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -60.807 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: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -715.317392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.317392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.317392 (E_RNA) where: Base-Base interactions energy: -477.610 where: short stacking energy: -220.931 Base-Backbone interact. energy: -0.267 local terms energy: -237.440047 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -754.918178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.918178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.918178 (E_RNA) where: Base-Base interactions energy: -518.923 where: short stacking energy: -227.642 Base-Backbone interact. energy: -0.164 local terms energy: -235.831517 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -36.918 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: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -707.721240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.721240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.721240 (E_RNA) where: Base-Base interactions energy: -480.156 where: short stacking energy: -210.138 Base-Backbone interact. energy: -1.246 local terms energy: -226.319338 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -54.708 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: 301 Temperature: 1.100000 Total energy: -684.428548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.428548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.428548 (E_RNA) where: Base-Base interactions energy: -471.451 where: short stacking energy: -219.414 Base-Backbone interact. energy: -0.586 local terms energy: -212.391419 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -556.827781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.827781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827781 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -176.720 Base-Backbone interact. energy: -0.231 local terms energy: -193.791584 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -483.292786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.292786 (E_RNA) where: Base-Base interactions energy: -321.966 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.037 local terms energy: -161.289952 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -378.439358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.439358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.439358 (E_RNA) where: Base-Base interactions energy: -220.028 where: short stacking energy: -109.295 Base-Backbone interact. energy: 0.507 local terms energy: -158.918051 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -377.113566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.113566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.113566 (E_RNA) where: Base-Base interactions energy: -237.069 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.725 local terms energy: -139.319994 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -18.358 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -228.353583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.353583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.353583 (E_RNA) where: Base-Base interactions energy: -95.703 where: short stacking energy: -84.005 Base-Backbone interact. energy: 0.309 local terms energy: -132.959423 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -724.113717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.113717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.113717 (E_RNA) where: Base-Base interactions energy: -477.835 where: short stacking energy: -224.663 Base-Backbone interact. energy: -0.327 local terms energy: -245.952318 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -726.227223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.227223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.227223 (E_RNA) where: Base-Base interactions energy: -491.695 where: short stacking energy: -183.262 Base-Backbone interact. energy: -0.372 local terms energy: -234.160100 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -57.954 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -747.835790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.835790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.835790 (E_RNA) where: Base-Base interactions energy: -515.004 where: short stacking energy: -233.304 Base-Backbone interact. energy: -1.630 local terms energy: -231.201943 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -33.171 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -695.682687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.682687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.682687 (E_RNA) where: Base-Base interactions energy: -475.279 where: short stacking energy: -196.522 Base-Backbone interact. energy: -0.321 local terms energy: -220.082448 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -663.961316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.961316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.961316 (E_RNA) where: Base-Base interactions energy: -453.278 where: short stacking energy: -205.300 Base-Backbone interact. energy: -0.550 local terms energy: -210.133719 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -574.891054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.891054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891054 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.684 local terms energy: -194.940050 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -454.710467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.710467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.710467 (E_RNA) where: Base-Base interactions energy: -305.150 where: short stacking energy: -129.764 Base-Backbone interact. energy: -2.621 local terms energy: -146.938813 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -367.512229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.512229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.512229 (E_RNA) where: Base-Base interactions energy: -211.751 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.513 local terms energy: -155.248048 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -372.572285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.572285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.572285 (E_RNA) where: Base-Base interactions energy: -220.194 where: short stacking energy: -107.128 Base-Backbone interact. energy: 2.248 local terms energy: -154.626493 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -195.661249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.661249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.661249 (E_RNA) where: Base-Base interactions energy: -73.569 where: short stacking energy: -68.232 Base-Backbone interact. energy: 0.310 local terms energy: -122.401619 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: 3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -700.578848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.578848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.578848 (E_RNA) where: Base-Base interactions energy: -472.229 where: short stacking energy: -204.991 Base-Backbone interact. energy: -0.170 local terms energy: -228.179470 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -63.117 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -732.323346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.323346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.323346 (E_RNA) where: Base-Base interactions energy: -498.416 where: short stacking energy: -219.615 Base-Backbone interact. energy: 0.545 local terms energy: -234.451953 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -729.273121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.273121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.273121 (E_RNA) where: Base-Base interactions energy: -510.834 where: short stacking energy: -219.439 Base-Backbone interact. energy: -0.913 local terms energy: -217.526527 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -705.031958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.031958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.031958 (E_RNA) where: Base-Base interactions energy: -487.912 where: short stacking energy: -217.870 Base-Backbone interact. energy: -0.578 local terms energy: -216.541084 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -659.120631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.120631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.120631 (E_RNA) where: Base-Base interactions energy: -458.418 where: short stacking energy: -208.112 Base-Backbone interact. energy: 0.005 local terms energy: -200.707314 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -578.707460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.707460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707460 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -175.712 Base-Backbone interact. energy: -0.125 local terms energy: -202.884170 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -435.310066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.310066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.310066 (E_RNA) where: Base-Base interactions energy: -266.155 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.705 local terms energy: -168.450445 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -406.886362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.886362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.886362 (E_RNA) where: Base-Base interactions energy: -252.247 where: short stacking energy: -114.001 Base-Backbone interact. energy: -1.416 local terms energy: -153.223264 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -342.420891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.420891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420891 (E_RNA) where: Base-Base interactions energy: -185.160 where: short stacking energy: -82.130 Base-Backbone interact. energy: -2.347 local terms energy: -154.913638 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -183.231299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.231299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.231299 (E_RNA) where: Base-Base interactions energy: -80.885 where: short stacking energy: -61.797 Base-Backbone interact. energy: 1.468 local terms energy: -103.814772 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: 12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -755.325389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.325389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.325389 (E_RNA) where: Base-Base interactions energy: -529.265 where: short stacking energy: -238.232 Base-Backbone interact. energy: -0.345 local terms energy: -225.714719 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -708.879043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.879043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.879043 (E_RNA) where: Base-Base interactions energy: -485.292 where: short stacking energy: -231.016 Base-Backbone interact. energy: -0.035 local terms energy: -223.552353 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -702.999706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.999706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.999706 (E_RNA) where: Base-Base interactions energy: -500.499 where: short stacking energy: -193.328 Base-Backbone interact. energy: -1.910 local terms energy: -200.590254 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -673.883800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.883800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.883800 (E_RNA) where: Base-Base interactions energy: -458.785 where: short stacking energy: -181.247 Base-Backbone interact. energy: 0.505 local terms energy: -215.603573 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -606.379267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.379267 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -188.266 Base-Backbone interact. energy: -0.071 local terms energy: -212.870806 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -597.421488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421488 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -184.533 Base-Backbone interact. energy: 0.613 local terms energy: -199.712998 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -451.696175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.696175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.696175 (E_RNA) where: Base-Base interactions energy: -274.324 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.349 local terms energy: -177.023250 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -423.081082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.081082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.081082 (E_RNA) where: Base-Base interactions energy: -253.505 where: short stacking energy: -123.678 Base-Backbone interact. energy: -1.000 local terms energy: -168.576269 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -20.876 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: 304 Temperature: 1.300000 Total energy: -340.742946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.742946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.742946 (E_RNA) where: Base-Base interactions energy: -189.505 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.806 local terms energy: -150.432265 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -207.173240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.173240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.173240 (E_RNA) where: Base-Base interactions energy: -91.638 where: short stacking energy: -54.672 Base-Backbone interact. energy: 1.762 local terms energy: -117.297163 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: 4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -747.765857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.765857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.765857 (E_RNA) where: Base-Base interactions energy: -511.846 where: short stacking energy: -219.836 Base-Backbone interact. energy: -0.481 local terms energy: -235.439527 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -711.288224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.288224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.288224 (E_RNA) where: Base-Base interactions energy: -488.113 where: short stacking energy: -223.017 Base-Backbone interact. energy: -0.952 local terms energy: -222.222841 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -716.553717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.553717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.553717 (E_RNA) where: Base-Base interactions energy: -504.834 where: short stacking energy: -203.932 Base-Backbone interact. energy: -1.253 local terms energy: -210.466553 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -682.318770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.318770 (E_RNA) where: Base-Base interactions energy: -461.767 where: short stacking energy: -196.887 Base-Backbone interact. energy: -0.164 local terms energy: -220.388268 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -62.022 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -582.703551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.703551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703551 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -183.231 Base-Backbone interact. energy: -0.223 local terms energy: -205.756868 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -53.691 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: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -577.170225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170225 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -166.925 Base-Backbone interact. energy: -1.055 local terms energy: -190.325694 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -449.991695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.991695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.991695 (E_RNA) where: Base-Base interactions energy: -284.007 where: short stacking energy: -128.461 Base-Backbone interact. energy: -1.155 local terms energy: -164.830392 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -411.154005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.154005 (E_RNA) where: Base-Base interactions energy: -268.876 where: short stacking energy: -120.076 Base-Backbone interact. energy: -1.127 local terms energy: -141.151099 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -22.009 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -381.337567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.337567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.337567 (E_RNA) where: Base-Base interactions energy: -225.953 where: short stacking energy: -108.103 Base-Backbone interact. energy: 0.157 local terms energy: -155.541750 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -19.051 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -200.810818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.810818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.810818 (E_RNA) where: Base-Base interactions energy: -80.273 where: short stacking energy: -75.485 Base-Backbone interact. energy: 5.715 local terms energy: -126.252679 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: 2.787 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: 306 Temperature: 0.900000 Total energy: -751.029474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.029474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.029474 (E_RNA) where: Base-Base interactions energy: -515.857 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.696 local terms energy: -234.476743 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -63.181 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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -703.639403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.639403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.639403 (E_RNA) where: Base-Base interactions energy: -469.154 where: short stacking energy: -219.173 Base-Backbone interact. energy: -1.405 local terms energy: -233.079950 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -31.813 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: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -723.597815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.597815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.597815 (E_RNA) where: Base-Base interactions energy: -513.558 where: short stacking energy: -201.106 Base-Backbone interact. energy: -0.890 local terms energy: -209.150247 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -51.056 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: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -689.011301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.011301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.011301 (E_RNA) where: Base-Base interactions energy: -465.674 where: short stacking energy: -195.906 Base-Backbone interact. energy: -1.250 local terms energy: -222.087188 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -67.747 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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -603.171598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171598 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -180.684 Base-Backbone interact. energy: -2.915 local terms energy: -185.406035 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -567.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668545 (E_RNA) where: Base-Base interactions energy: -369.984 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.556 local terms energy: -197.128717 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -458.955395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.955395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.955395 (E_RNA) where: Base-Base interactions energy: -283.268 where: short stacking energy: -133.314 Base-Backbone interact. energy: -0.668 local terms energy: -175.018759 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -387.774700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.774700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.774700 (E_RNA) where: Base-Base interactions energy: -249.497 where: short stacking energy: -104.382 Base-Backbone interact. energy: -1.268 local terms energy: -137.010613 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -323.746579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.746579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.746579 (E_RNA) where: Base-Base interactions energy: -175.017 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.625 local terms energy: -148.104197 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -187.412614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.412614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.412614 (E_RNA) where: Base-Base interactions energy: -71.856 where: short stacking energy: -44.901 Base-Backbone interact. energy: 2.598 local terms energy: -118.154429 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: 5.565 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: 307 Temperature: 0.900000 Total energy: -758.154941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.154941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.154941 (E_RNA) where: Base-Base interactions energy: -516.146 where: short stacking energy: -229.152 Base-Backbone interact. energy: -1.081 local terms energy: -240.928025 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -736.659455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.659455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.659455 (E_RNA) where: Base-Base interactions energy: -524.434 where: short stacking energy: -218.450 Base-Backbone interact. energy: -3.073 local terms energy: -209.151948 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -60.203 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -694.562672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.562672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.562672 (E_RNA) where: Base-Base interactions energy: -471.370 where: short stacking energy: -210.923 Base-Backbone interact. energy: -0.550 local terms energy: -222.642490 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -686.219546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.219546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.219546 (E_RNA) where: Base-Base interactions energy: -458.974 where: short stacking energy: -210.129 Base-Backbone interact. energy: -0.280 local terms energy: -226.965563 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -63.478 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: 307 Temperature: 1.100000 Total energy: -596.017297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017297 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -178.260 Base-Backbone interact. energy: -2.661 local terms energy: -201.338097 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -23.574 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -588.108622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108622 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -191.426 Base-Backbone interact. energy: -0.859 local terms energy: -198.010149 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -456.381503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.381503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.381503 (E_RNA) where: Base-Base interactions energy: -282.106 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.349 local terms energy: -173.926356 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -395.955082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.955082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.955082 (E_RNA) where: Base-Base interactions energy: -252.927 where: short stacking energy: -122.501 Base-Backbone interact. energy: -2.380 local terms energy: -140.648719 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -20.851 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -326.218578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.218578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.218578 (E_RNA) where: Base-Base interactions energy: -178.570 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.762 local terms energy: -146.886950 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -9.409 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -183.912128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.912128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.912128 (E_RNA) where: Base-Base interactions energy: -67.996 where: short stacking energy: -56.617 Base-Backbone interact. energy: 0.430 local terms energy: -116.346070 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: 2.649 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: 308 Temperature: 0.900000 Total energy: -760.760985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.760985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.760985 (E_RNA) where: Base-Base interactions energy: -523.801 where: short stacking energy: -235.100 Base-Backbone interact. energy: -1.189 local terms energy: -235.771259 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -731.900819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.900819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.900819 (E_RNA) where: Base-Base interactions energy: -510.220 where: short stacking energy: -204.970 Base-Backbone interact. energy: -1.516 local terms energy: -220.164963 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -708.766380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.766380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.766380 (E_RNA) where: Base-Base interactions energy: -474.037 where: short stacking energy: -202.477 Base-Backbone interact. energy: -1.115 local terms energy: -233.614209 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -656.491335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.491335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.491335 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -187.528 Base-Backbone interact. energy: 0.344 local terms energy: -223.992971 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -58.855 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: 308 Temperature: 1.100000 Total energy: -595.648662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.648662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648662 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -176.977 Base-Backbone interact. energy: 0.054 local terms energy: -199.167875 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -51.751 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -568.423606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.423606 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.720 local terms energy: -210.545598 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -436.299965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.299965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.299965 (E_RNA) where: Base-Base interactions energy: -280.659 where: short stacking energy: -129.420 Base-Backbone interact. energy: 2.592 local terms energy: -158.232753 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -22.976 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -422.842182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.842182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.842182 (E_RNA) where: Base-Base interactions energy: -261.382 where: short stacking energy: -121.082 Base-Backbone interact. energy: 0.504 local terms energy: -161.964018 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -380.243504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.243504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.243504 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -104.469 Base-Backbone interact. energy: -1.029 local terms energy: -158.798592 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -189.303795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.303795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.303795 (E_RNA) where: Base-Base interactions energy: -73.345 where: short stacking energy: -39.875 Base-Backbone interact. energy: -0.080 local terms energy: -115.879154 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -770.699976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.699976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.699976 (E_RNA) where: Base-Base interactions energy: -519.676 where: short stacking energy: -234.669 Base-Backbone interact. energy: 0.932 local terms energy: -251.955971 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -68.579 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -727.744392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.744392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.744392 (E_RNA) where: Base-Base interactions energy: -476.559 where: short stacking energy: -217.525 Base-Backbone interact. energy: -1.284 local terms energy: -249.902047 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -729.416224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.416224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.416224 (E_RNA) where: Base-Base interactions energy: -510.711 where: short stacking energy: -205.910 Base-Backbone interact. energy: -1.865 local terms energy: -216.839812 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -57.779 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: 309 Temperature: 1.050000 Total energy: -661.805352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.805352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.805352 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -206.346 Base-Backbone interact. energy: -0.652 local terms energy: -224.755286 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -60.245 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -647.591768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.591768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.591768 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -193.282 Base-Backbone interact. energy: -0.106 local terms energy: -209.032781 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -589.344439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344439 (E_RNA) where: Base-Base interactions energy: -389.476 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.363 local terms energy: -199.505912 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -466.469119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.469119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469119 (E_RNA) where: Base-Base interactions energy: -284.240 where: short stacking energy: -137.170 Base-Backbone interact. energy: -1.356 local terms energy: -180.872877 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -405.940240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.940240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.940240 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -105.668 Base-Backbone interact. energy: 3.494 local terms energy: -167.535709 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -323.336804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.336804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.336804 (E_RNA) where: Base-Base interactions energy: -197.028 where: short stacking energy: -88.162 Base-Backbone interact. energy: 0.041 local terms energy: -126.349524 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -197.327590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.327590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.327590 (E_RNA) where: Base-Base interactions energy: -59.862 where: short stacking energy: -46.774 Base-Backbone interact. energy: -1.024 local terms energy: -136.442495 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -764.866214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.866214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.866214 (E_RNA) where: Base-Base interactions energy: -529.842 where: short stacking energy: -235.165 Base-Backbone interact. energy: -0.345 local terms energy: -234.679549 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -65.923 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -728.451929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.451929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.451929 (E_RNA) where: Base-Base interactions energy: -489.219 where: short stacking energy: -217.755 Base-Backbone interact. energy: 0.604 local terms energy: -239.836716 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -723.448271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.448271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.448271 (E_RNA) where: Base-Base interactions energy: -506.548 where: short stacking energy: -191.472 Base-Backbone interact. energy: -1.340 local terms energy: -215.560063 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -646.397060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.397060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.397060 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -188.563 Base-Backbone interact. energy: -0.518 local terms energy: -207.736158 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -620.619040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.619040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.619040 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -179.415 Base-Backbone interact. energy: -0.831 local terms energy: -200.720056 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -558.052598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052598 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -166.167 Base-Backbone interact. energy: -1.094 local terms energy: -179.275565 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -417.511263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.511263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.511263 (E_RNA) where: Base-Base interactions energy: -252.958 where: short stacking energy: -136.578 Base-Backbone interact. energy: 3.299 local terms energy: -167.851870 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -432.020093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.020093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.020093 (E_RNA) where: Base-Base interactions energy: -272.341 where: short stacking energy: -112.779 Base-Backbone interact. energy: 1.982 local terms energy: -161.660438 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -360.775400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.775400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.775400 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -94.086 Base-Backbone interact. energy: 0.155 local terms energy: -158.995191 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -224.712343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.712343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.712343 (E_RNA) where: Base-Base interactions energy: -92.483 where: short stacking energy: -56.224 Base-Backbone interact. energy: -0.902 local terms energy: -131.327078 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: 6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -754.534773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.534773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.534773 (E_RNA) where: Base-Base interactions energy: -513.873 where: short stacking energy: -229.790 Base-Backbone interact. energy: -0.258 local terms energy: -240.404511 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -742.745391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.745391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.745391 (E_RNA) where: Base-Base interactions energy: -511.386 where: short stacking energy: -214.085 Base-Backbone interact. energy: 0.649 local terms energy: -232.008708 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -715.484720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.484720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.484720 (E_RNA) where: Base-Base interactions energy: -480.007 where: short stacking energy: -222.347 Base-Backbone interact. energy: 1.186 local terms energy: -236.663725 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -652.958470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.958470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.958470 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -191.447 Base-Backbone interact. energy: -1.933 local terms energy: -201.252911 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -52.926 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: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -589.534075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.534075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.534075 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.976 local terms energy: -197.745645 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -46.399 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -571.418201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.418201 (E_RNA) where: Base-Base interactions energy: -375.910 where: short stacking energy: -175.352 Base-Backbone interact. energy: 3.885 local terms energy: -199.393341 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -401.764951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.764951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.764951 (E_RNA) where: Base-Base interactions energy: -230.472 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.515 local terms energy: -170.778020 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -395.544500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.544500 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -124.457 Base-Backbone interact. energy: 1.664 local terms energy: -161.309503 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -359.738024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.738024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.738024 (E_RNA) where: Base-Base interactions energy: -196.861 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.486 local terms energy: -162.390971 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -203.497412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.497412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.497412 (E_RNA) where: Base-Base interactions energy: -82.813 where: short stacking energy: -69.138 Base-Backbone interact. energy: 0.725 local terms energy: -121.408820 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: 5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -754.797705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.797705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.797705 (E_RNA) where: Base-Base interactions energy: -518.506 where: short stacking energy: -228.069 Base-Backbone interact. energy: 0.253 local terms energy: -236.544750 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -736.892179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.892179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.892179 (E_RNA) where: Base-Base interactions energy: -514.619 where: short stacking energy: -206.185 Base-Backbone interact. energy: 2.076 local terms energy: -224.349491 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -710.657737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.657737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.657737 (E_RNA) where: Base-Base interactions energy: -486.368 where: short stacking energy: -225.881 Base-Backbone interact. energy: -0.228 local terms energy: -224.061739 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -69.868 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -663.038901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.038901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.038901 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -185.286 Base-Backbone interact. energy: -0.627 local terms energy: -227.613910 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -60.849 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -593.446289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446289 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -189.957 Base-Backbone interact. energy: -0.318 local terms energy: -191.251542 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -43.862 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: 312 Temperature: 1.150000 Total energy: -575.479709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479709 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -176.686 Base-Backbone interact. energy: -0.501 local terms energy: -193.940160 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -49.017 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -420.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.658957 (E_RNA) where: Base-Base interactions energy: -252.201 where: short stacking energy: -122.272 Base-Backbone interact. energy: -1.512 local terms energy: -166.945494 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -393.548634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.548634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.548634 (E_RNA) where: Base-Base interactions energy: -239.109 where: short stacking energy: -118.745 Base-Backbone interact. energy: -1.446 local terms energy: -152.993047 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -340.684139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.684139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.684139 (E_RNA) where: Base-Base interactions energy: -184.200 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.759 local terms energy: -155.725158 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -19.016 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -175.754501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.754501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.754501 (E_RNA) where: Base-Base interactions energy: -64.194 where: short stacking energy: -61.404 Base-Backbone interact. energy: -0.427 local terms energy: -111.133781 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: 9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -765.074116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.074116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.074116 (E_RNA) where: Base-Base interactions energy: -528.619 where: short stacking energy: -244.868 Base-Backbone interact. energy: -0.067 local terms energy: -236.388009 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -740.500996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.500996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.500996 (E_RNA) where: Base-Base interactions energy: -509.936 where: short stacking energy: -207.664 Base-Backbone interact. energy: -0.523 local terms energy: -230.041452 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -710.747926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.747926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.747926 (E_RNA) where: Base-Base interactions energy: -471.338 where: short stacking energy: -213.448 Base-Backbone interact. energy: 0.126 local terms energy: -239.535792 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -670.895114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.895114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.895114 (E_RNA) where: Base-Base interactions energy: -465.336 where: short stacking energy: -212.807 Base-Backbone interact. energy: -0.384 local terms energy: -205.175007 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -22.476 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -611.287591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287591 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -170.488 Base-Backbone interact. energy: 0.549 local terms energy: -212.456507 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -554.267095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.267095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267095 (E_RNA) where: Base-Base interactions energy: -366.376 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.584 local terms energy: -187.306615 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -45.058 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -436.513569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.513569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.513569 (E_RNA) where: Base-Base interactions energy: -278.435 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.264 local terms energy: -157.814443 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -383.826593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826593 (E_RNA) where: Base-Base interactions energy: -250.823 where: short stacking energy: -118.623 Base-Backbone interact. energy: 5.533 local terms energy: -138.536595 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -339.713847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.713847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.713847 (E_RNA) where: Base-Base interactions energy: -182.860 where: short stacking energy: -93.885 Base-Backbone interact. energy: 0.014 local terms energy: -156.867842 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -206.255361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.255361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.255361 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -61.437 Base-Backbone interact. energy: 1.572 local terms energy: -140.170199 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -751.857145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.857145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.857145 (E_RNA) where: Base-Base interactions energy: -517.041 where: short stacking energy: -212.666 Base-Backbone interact. energy: 1.943 local terms energy: -236.759086 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -61.409 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -738.352844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.352844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.352844 (E_RNA) where: Base-Base interactions energy: -503.578 where: short stacking energy: -223.591 Base-Backbone interact. energy: -0.455 local terms energy: -234.320035 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -60.852 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -693.386339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.386339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.386339 (E_RNA) where: Base-Base interactions energy: -461.920 where: short stacking energy: -205.412 Base-Backbone interact. energy: -0.148 local terms energy: -231.317791 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -698.954179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.954179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.954179 (E_RNA) where: Base-Base interactions energy: -474.775 where: short stacking energy: -210.957 Base-Backbone interact. energy: -0.842 local terms energy: -223.337919 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -657.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.002282 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -194.007 Base-Backbone interact. energy: -0.698 local terms energy: -219.784820 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -57.676 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -594.685565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.685565 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -184.973 Base-Backbone interact. energy: -1.141 local terms energy: -178.632803 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -25.347 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -403.094357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.094357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.094357 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -127.513 Base-Backbone interact. energy: 0.281 local terms energy: -160.220152 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -406.472326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.472326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.472326 (E_RNA) where: Base-Base interactions energy: -245.648 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.235 local terms energy: -160.589183 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -345.531547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.531547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.531547 (E_RNA) where: Base-Base interactions energy: -192.269 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.896 local terms energy: -152.366030 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -11.605 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -201.199678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.199678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.199678 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -60.592 Base-Backbone interact. energy: 0.059 local terms energy: -129.687375 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -757.486309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.486309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.486309 (E_RNA) where: Base-Base interactions energy: -531.759 where: short stacking energy: -219.387 Base-Backbone interact. energy: -2.225 local terms energy: -223.502496 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -745.922935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.922935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.922935 (E_RNA) where: Base-Base interactions energy: -512.199 where: short stacking energy: -235.433 Base-Backbone interact. energy: -0.895 local terms energy: -232.829053 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -688.171742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.171742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.171742 (E_RNA) where: Base-Base interactions energy: -470.768 where: short stacking energy: -207.157 Base-Backbone interact. energy: -2.642 local terms energy: -214.762054 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -56.308 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -681.272535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.272535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.272535 (E_RNA) where: Base-Base interactions energy: -484.331 where: short stacking energy: -214.481 Base-Backbone interact. energy: -1.153 local terms energy: -195.788824 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -644.890009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.890009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.890009 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -199.791 Base-Backbone interact. energy: -0.132 local terms energy: -208.343053 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -60.859 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: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -602.073902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.073902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073902 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.522 local terms energy: -185.825894 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -415.687509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.687509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.687509 (E_RNA) where: Base-Base interactions energy: -248.686 where: short stacking energy: -132.520 Base-Backbone interact. energy: -1.192 local terms energy: -165.809435 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -455.398769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.398769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.398769 (E_RNA) where: Base-Base interactions energy: -277.006 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.741 local terms energy: -177.652384 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -325.129034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.129034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.129034 (E_RNA) where: Base-Base interactions energy: -173.899 where: short stacking energy: -72.199 Base-Backbone interact. energy: -1.501 local terms energy: -149.728955 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -6.535 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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -203.593900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.593900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.593900 (E_RNA) where: Base-Base interactions energy: -82.374 where: short stacking energy: -62.472 Base-Backbone interact. energy: -0.840 local terms energy: -120.379531 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -756.748709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.748709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.748709 (E_RNA) where: Base-Base interactions energy: -520.588 where: short stacking energy: -235.557 Base-Backbone interact. energy: -0.508 local terms energy: -235.652413 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -757.798125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.798125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.798125 (E_RNA) where: Base-Base interactions energy: -525.779 where: short stacking energy: -207.509 Base-Backbone interact. energy: -1.016 local terms energy: -231.002762 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -38.324 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: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -695.780902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.780902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.780902 (E_RNA) where: Base-Base interactions energy: -464.118 where: short stacking energy: -199.753 Base-Backbone interact. energy: -0.097 local terms energy: -231.565745 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -682.134276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.134276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.134276 (E_RNA) where: Base-Base interactions energy: -466.676 where: short stacking energy: -201.157 Base-Backbone interact. energy: -1.119 local terms energy: -214.339559 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -49.537 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -630.167707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.167707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.167707 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -196.262 Base-Backbone interact. energy: -1.218 local terms energy: -202.437011 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -616.566228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.566228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.566228 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -186.629 Base-Backbone interact. energy: -0.241 local terms energy: -196.258054 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -461.365010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.365010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.365010 (E_RNA) where: Base-Base interactions energy: -277.116 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.934 local terms energy: -183.315093 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -41.508 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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -410.118552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.118552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118552 (E_RNA) where: Base-Base interactions energy: -255.807 where: short stacking energy: -114.687 Base-Backbone interact. energy: -0.162 local terms energy: -154.149300 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -23.035 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -336.106875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.106875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.106875 (E_RNA) where: Base-Base interactions energy: -201.488 where: short stacking energy: -101.424 Base-Backbone interact. energy: 0.671 local terms energy: -135.289747 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -198.691261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.691261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.691261 (E_RNA) where: Base-Base interactions energy: -69.630 where: short stacking energy: -48.315 Base-Backbone interact. energy: 0.145 local terms energy: -129.206131 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: 7.890 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -771.216314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.216314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.216314 (E_RNA) where: Base-Base interactions energy: -525.706 where: short stacking energy: -240.027 Base-Backbone interact. energy: -0.248 local terms energy: -245.262256 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -69.396 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -735.996325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.996325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.996325 (E_RNA) where: Base-Base interactions energy: -523.668 where: short stacking energy: -211.138 Base-Backbone interact. energy: -2.238 local terms energy: -210.089770 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -55.310 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -707.151846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.151846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.151846 (E_RNA) where: Base-Base interactions energy: -483.621 where: short stacking energy: -216.926 Base-Backbone interact. energy: -0.263 local terms energy: -223.267420 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -66.148 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -669.012550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.012550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.012550 (E_RNA) where: Base-Base interactions energy: -445.358 where: short stacking energy: -194.529 Base-Backbone interact. energy: -0.808 local terms energy: -222.847117 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -655.227879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.227879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.227879 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -192.269 Base-Backbone interact. energy: -1.191 local terms energy: -222.852947 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -612.959675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.959675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.959675 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -185.914 Base-Backbone interact. energy: -0.628 local terms energy: -205.184259 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -54.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -432.462406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.462406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.462406 (E_RNA) where: Base-Base interactions energy: -244.237 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.434 local terms energy: -187.791872 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -336.070231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.070231 (E_RNA) where: Base-Base interactions energy: -188.801 where: short stacking energy: -108.573 Base-Backbone interact. energy: 1.783 local terms energy: -149.051862 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -355.580058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.580058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.580058 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -109.960 Base-Backbone interact. energy: -1.115 local terms energy: -136.968063 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -8.958 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: 317 Temperature: 1.350000 Total energy: -198.701361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.701361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.701361 (E_RNA) where: Base-Base interactions energy: -70.972 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.068 local terms energy: -127.661661 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: 4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -766.765559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.765559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.765559 (E_RNA) where: Base-Base interactions energy: -523.692 where: short stacking energy: -234.556 Base-Backbone interact. energy: -0.537 local terms energy: -242.536637 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -735.308662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.308662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.308662 (E_RNA) where: Base-Base interactions energy: -504.755 where: short stacking energy: -205.729 Base-Backbone interact. energy: -2.046 local terms energy: -228.507209 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -53.107 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -711.634464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.634464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.634464 (E_RNA) where: Base-Base interactions energy: -484.585 where: short stacking energy: -214.980 Base-Backbone interact. energy: -0.553 local terms energy: -226.495964 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -67.382 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -692.875184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.875184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.875184 (E_RNA) where: Base-Base interactions energy: -470.828 where: short stacking energy: -211.668 Base-Backbone interact. energy: -1.375 local terms energy: -220.671924 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -663.430263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.430263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.430263 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -200.400 Base-Backbone interact. energy: -1.919 local terms energy: -229.756508 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -60.149 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: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -578.597259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597259 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -166.213 Base-Backbone interact. energy: -1.463 local terms energy: -192.696844 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -463.237741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.237741 (E_RNA) where: Base-Base interactions energy: -269.363 where: short stacking energy: -152.855 Base-Backbone interact. energy: 0.911 local terms energy: -194.786370 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -35.056 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: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -314.017709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.017709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.017709 (E_RNA) where: Base-Base interactions energy: -168.764 where: short stacking energy: -90.400 Base-Backbone interact. energy: -0.237 local terms energy: -145.016153 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -11.699 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -358.008552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.008552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.008552 (E_RNA) where: Base-Base interactions energy: -197.956 where: short stacking energy: -94.301 Base-Backbone interact. energy: 0.150 local terms energy: -160.202519 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -15.008 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -194.830890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.830890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.830890 (E_RNA) where: Base-Base interactions energy: -63.492 where: short stacking energy: -43.373 Base-Backbone interact. energy: 1.687 local terms energy: -133.025093 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: 7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -757.044030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.044030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.044030 (E_RNA) where: Base-Base interactions energy: -515.215 where: short stacking energy: -231.496 Base-Backbone interact. energy: -0.411 local terms energy: -241.417342 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -730.147262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.147262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.147262 (E_RNA) where: Base-Base interactions energy: -487.866 where: short stacking energy: -226.366 Base-Backbone interact. energy: 0.973 local terms energy: -243.254173 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -67.322 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -691.543529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.543529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.543529 (E_RNA) where: Base-Base interactions energy: -490.453 where: short stacking energy: -178.036 Base-Backbone interact. energy: -1.850 local terms energy: -199.240200 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -31.666 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -683.454386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.454386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.454386 (E_RNA) where: Base-Base interactions energy: -469.956 where: short stacking energy: -200.544 Base-Backbone interact. energy: -1.145 local terms energy: -212.353006 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -661.450127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.450127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.450127 (E_RNA) where: Base-Base interactions energy: -441.782 where: short stacking energy: -196.202 Base-Backbone interact. energy: -1.175 local terms energy: -218.493194 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -62.864 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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -593.823506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.823506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.823506 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -186.200 Base-Backbone interact. energy: -0.155 local terms energy: -208.122956 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -461.119372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.119372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.119372 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.496 local terms energy: -198.751957 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -42.409 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -379.357250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.357250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.357250 (E_RNA) where: Base-Base interactions energy: -230.609 where: short stacking energy: -119.256 Base-Backbone interact. energy: -4.394 local terms energy: -144.353983 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -285.047751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.047751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.047751 (E_RNA) where: Base-Base interactions energy: -137.868 where: short stacking energy: -84.513 Base-Backbone interact. energy: -1.547 local terms energy: -145.632544 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -9.975 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -216.502442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.502442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.502442 (E_RNA) where: Base-Base interactions energy: -84.385 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.008 local terms energy: -132.108904 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -758.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.796379 (E_RNA) where: Base-Base interactions energy: -507.123 where: short stacking energy: -218.932 Base-Backbone interact. energy: -0.839 local terms energy: -250.834419 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -730.447478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.447478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.447478 (E_RNA) where: Base-Base interactions energy: -489.733 where: short stacking energy: -229.782 Base-Backbone interact. energy: -0.040 local terms energy: -240.674560 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -708.125904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.125904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.125904 (E_RNA) where: Base-Base interactions energy: -485.746 where: short stacking energy: -215.777 Base-Backbone interact. energy: -2.026 local terms energy: -220.353604 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -682.815385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.815385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.815385 (E_RNA) where: Base-Base interactions energy: -494.393 where: short stacking energy: -193.961 Base-Backbone interact. energy: 0.157 local terms energy: -188.579060 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -48.031 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -598.487647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487647 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -184.777 Base-Backbone interact. energy: -0.427 local terms energy: -205.073103 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -54.021 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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -602.994505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994505 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.735 local terms energy: -196.249257 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -460.279794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.279794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.279794 (E_RNA) where: Base-Base interactions energy: -284.537 where: short stacking energy: -124.731 Base-Backbone interact. energy: -0.512 local terms energy: -175.230771 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -418.224575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.224575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.224575 (E_RNA) where: Base-Base interactions energy: -233.021 where: short stacking energy: -115.460 Base-Backbone interact. energy: -0.291 local terms energy: -184.912695 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -291.708187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.708187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.708187 (E_RNA) where: Base-Base interactions energy: -160.668 where: short stacking energy: -92.639 Base-Backbone interact. energy: -2.061 local terms energy: -128.979853 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -222.766735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.766735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.766735 (E_RNA) where: Base-Base interactions energy: -110.877 where: short stacking energy: -56.730 Base-Backbone interact. energy: 0.324 local terms energy: -112.213539 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: 5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -750.104062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.104062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.104062 (E_RNA) where: Base-Base interactions energy: -505.356 where: short stacking energy: -226.640 Base-Backbone interact. energy: -0.765 local terms energy: -243.982857 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -35.655 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -737.774449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.774449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.774449 (E_RNA) where: Base-Base interactions energy: -486.606 where: short stacking energy: -231.571 Base-Backbone interact. energy: -0.153 local terms energy: -251.015448 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -72.771 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -704.047820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.047820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.047820 (E_RNA) where: Base-Base interactions energy: -475.839 where: short stacking energy: -212.469 Base-Backbone interact. energy: -0.406 local terms energy: -227.802614 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -652.511420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.511420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.511420 (E_RNA) where: Base-Base interactions energy: -451.766 where: short stacking energy: -183.072 Base-Backbone interact. energy: -0.608 local terms energy: -200.136855 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -48.501 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -613.356562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.356562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.356562 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -195.208 Base-Backbone interact. energy: -1.206 local terms energy: -204.102960 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -563.635240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635240 (E_RNA) where: Base-Base interactions energy: -359.535 where: short stacking energy: -168.492 Base-Backbone interact. energy: -1.155 local terms energy: -202.944776 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -47.139 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: 321 Temperature: 1.200000 Total energy: -472.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.888274 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -145.267 Base-Backbone interact. energy: 1.668 local terms energy: -179.620124 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -29.440 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -383.304680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.304680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.304680 (E_RNA) where: Base-Base interactions energy: -240.176 where: short stacking energy: -118.459 Base-Backbone interact. energy: 5.640 local terms energy: -148.769286 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -282.278707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.278707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.278707 (E_RNA) where: Base-Base interactions energy: -130.514 where: short stacking energy: -80.424 Base-Backbone interact. energy: -0.900 local terms energy: -150.865396 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -220.955111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.955111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.955111 (E_RNA) where: Base-Base interactions energy: -92.607 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.409 local terms energy: -127.939166 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: 10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -766.973184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.973184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.973184 (E_RNA) where: Base-Base interactions energy: -523.802 where: short stacking energy: -245.100 Base-Backbone interact. energy: -0.142 local terms energy: -243.029131 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -72.416 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: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -728.217689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.217689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.217689 (E_RNA) where: Base-Base interactions energy: -492.156 where: short stacking energy: -224.999 Base-Backbone interact. energy: -0.192 local terms energy: -235.870042 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -704.765012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.765012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.765012 (E_RNA) where: Base-Base interactions energy: -469.505 where: short stacking energy: -222.390 Base-Backbone interact. energy: -0.781 local terms energy: -234.479031 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -67.598 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -655.616539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.616539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.616539 (E_RNA) where: Base-Base interactions energy: -455.022 where: short stacking energy: -196.605 Base-Backbone interact. energy: -1.348 local terms energy: -199.247371 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -29.946 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: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -642.959990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.959990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.959990 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -180.367 Base-Backbone interact. energy: -0.646 local terms energy: -223.865885 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -62.872 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -578.562538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562538 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.723 local terms energy: -194.510747 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -449.919206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.919206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.919206 (E_RNA) where: Base-Base interactions energy: -274.843 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.488 local terms energy: -174.587914 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -29.396 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -412.134235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.134235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.134235 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.834 local terms energy: -167.265788 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -299.384494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.384494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.384494 (E_RNA) where: Base-Base interactions energy: -162.053 where: short stacking energy: -74.850 Base-Backbone interact. energy: 1.386 local terms energy: -138.717690 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -191.623328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.623328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.623328 (E_RNA) where: Base-Base interactions energy: -71.642 where: short stacking energy: -69.618 Base-Backbone interact. energy: -1.007 local terms energy: -118.973792 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: 3.646 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -754.909847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.909847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.909847 (E_RNA) where: Base-Base interactions energy: -518.269 where: short stacking energy: -238.775 Base-Backbone interact. energy: -0.934 local terms energy: -235.706332 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -37.394 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -723.800905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.800905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.800905 (E_RNA) where: Base-Base interactions energy: -486.369 where: short stacking energy: -227.563 Base-Backbone interact. energy: -0.382 local terms energy: -237.050179 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -66.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -715.136201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.136201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.136201 (E_RNA) where: Base-Base interactions energy: -487.577 where: short stacking energy: -224.699 Base-Backbone interact. energy: -0.446 local terms energy: -227.113044 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -67.560 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -686.235980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.235980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.235980 (E_RNA) where: Base-Base interactions energy: -483.153 where: short stacking energy: -190.956 Base-Backbone interact. energy: 1.319 local terms energy: -204.401486 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -49.825 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -658.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.681703 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -190.281 Base-Backbone interact. energy: -0.203 local terms energy: -215.577658 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -568.987914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987914 (E_RNA) where: Base-Base interactions energy: -383.406 where: short stacking energy: -151.604 Base-Backbone interact. energy: -1.123 local terms energy: -184.458756 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -445.692690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.692690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.692690 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.232 local terms energy: -182.804439 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -351.974173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.974173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.974173 (E_RNA) where: Base-Base interactions energy: -191.045 where: short stacking energy: -101.780 Base-Backbone interact. energy: -1.389 local terms energy: -159.540590 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -22.518 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: 323 Temperature: 1.300000 Total energy: -321.592130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.592130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.592130 (E_RNA) where: Base-Base interactions energy: -165.898 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.871 local terms energy: -154.823233 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -223.138020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.138020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.138020 (E_RNA) where: Base-Base interactions energy: -88.621 where: short stacking energy: -47.739 Base-Backbone interact. energy: -1.104 local terms energy: -133.412994 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: 2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -746.846214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.846214 (E_RNA) where: Base-Base interactions energy: -503.568 where: short stacking energy: -230.646 Base-Backbone interact. energy: -1.025 local terms energy: -242.252666 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -70.095 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -733.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.112438 (E_RNA) where: Base-Base interactions energy: -492.100 where: short stacking energy: -217.426 Base-Backbone interact. energy: 1.978 local terms energy: -242.989665 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -728.639941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.639941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.639941 (E_RNA) where: Base-Base interactions energy: -505.721 where: short stacking energy: -230.814 Base-Backbone interact. energy: -0.927 local terms energy: -221.991419 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -71.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -677.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.265071 (E_RNA) where: Base-Base interactions energy: -485.606 where: short stacking energy: -188.443 Base-Backbone interact. energy: -2.321 local terms energy: -189.338012 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -44.652 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: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -659.334940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.334940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.334940 (E_RNA) where: Base-Base interactions energy: -455.240 where: short stacking energy: -196.545 Base-Backbone interact. energy: 2.659 local terms energy: -206.754170 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -519.739022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.739022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739022 (E_RNA) where: Base-Base interactions energy: -324.900 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.359 local terms energy: -194.479545 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -419.349524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.349524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.349524 (E_RNA) where: Base-Base interactions energy: -243.779 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.730 local terms energy: -174.840696 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -346.959960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.959960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.959960 (E_RNA) where: Base-Base interactions energy: -205.093 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.384 local terms energy: -141.483033 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -14.480 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: 324 Temperature: 1.300000 Total energy: -294.225555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.225555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.225555 (E_RNA) where: Base-Base interactions energy: -153.934 where: short stacking energy: -73.671 Base-Backbone interact. energy: -2.056 local terms energy: -138.235316 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -6.147 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -207.358017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.358017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.358017 (E_RNA) where: Base-Base interactions energy: -91.937 where: short stacking energy: -54.074 Base-Backbone interact. energy: -0.481 local terms energy: -114.940516 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: 4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -746.315087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.315087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.315087 (E_RNA) where: Base-Base interactions energy: -506.622 where: short stacking energy: -226.148 Base-Backbone interact. energy: -0.837 local terms energy: -238.856114 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -749.907964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.907964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.907964 (E_RNA) where: Base-Base interactions energy: -502.319 where: short stacking energy: -236.417 Base-Backbone interact. energy: 0.655 local terms energy: -248.244325 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -71.903 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -726.886559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.886559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.886559 (E_RNA) where: Base-Base interactions energy: -493.186 where: short stacking energy: -220.953 Base-Backbone interact. energy: -0.445 local terms energy: -233.255518 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -660.197694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.197694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.197694 (E_RNA) where: Base-Base interactions energy: -453.211 where: short stacking energy: -195.028 Base-Backbone interact. energy: -0.617 local terms energy: -206.369862 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -650.327040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.327040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.327040 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -186.676 Base-Backbone interact. energy: 2.752 local terms energy: -206.393947 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -53.235 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: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.316786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316786 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.735 local terms energy: -195.573613 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -42.270 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -448.309006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.309006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.309006 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -133.397 Base-Backbone interact. energy: -1.773 local terms energy: -180.185112 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -362.016815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.016815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.016815 (E_RNA) where: Base-Base interactions energy: -202.648 where: short stacking energy: -111.316 Base-Backbone interact. energy: -0.093 local terms energy: -159.275861 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -386.763626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.763626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.763626 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -124.835 Base-Backbone interact. energy: -1.026 local terms energy: -151.153608 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -30.177 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -207.915936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.915936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.915936 (E_RNA) where: Base-Base interactions energy: -100.078 where: short stacking energy: -74.660 Base-Backbone interact. energy: 6.430 local terms energy: -114.267761 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -778.673114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.673114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.673114 (E_RNA) where: Base-Base interactions energy: -525.672 where: short stacking energy: -243.398 Base-Backbone interact. energy: -0.954 local terms energy: -252.047804 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -72.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -740.333263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.333263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.333263 (E_RNA) where: Base-Base interactions energy: -495.516 where: short stacking energy: -228.407 Base-Backbone interact. energy: -0.214 local terms energy: -244.602684 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -704.705803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.705803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.705803 (E_RNA) where: Base-Base interactions energy: -479.733 where: short stacking energy: -213.623 Base-Backbone interact. energy: -0.361 local terms energy: -224.611418 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -59.472 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -663.270826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.270826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.270826 (E_RNA) where: Base-Base interactions energy: -456.546 where: short stacking energy: -206.111 Base-Backbone interact. energy: -0.458 local terms energy: -206.267255 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -587.188020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188020 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -174.774 Base-Backbone interact. energy: 3.238 local terms energy: -207.869886 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -586.042034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.042034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042034 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -185.566 Base-Backbone interact. energy: -2.738 local terms energy: -180.520388 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -44.873 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -423.093996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.093996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.093996 (E_RNA) where: Base-Base interactions energy: -266.114 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.474 local terms energy: -156.506193 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -358.524938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.524938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.524938 (E_RNA) where: Base-Base interactions energy: -197.088 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.405 local terms energy: -161.031669 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -407.612427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.612427 (E_RNA) where: Base-Base interactions energy: -240.619 where: short stacking energy: -114.569 Base-Backbone interact. energy: -2.309 local terms energy: -164.684908 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -32.702 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -191.832905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.832905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.832905 (E_RNA) where: Base-Base interactions energy: -64.165 where: short stacking energy: -57.053 Base-Backbone interact. energy: -0.768 local terms energy: -126.899573 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: 2.687 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -756.696468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.696468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.696468 (E_RNA) where: Base-Base interactions energy: -504.169 where: short stacking energy: -232.845 Base-Backbone interact. energy: -0.052 local terms energy: -252.475698 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -735.628195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.628195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.628195 (E_RNA) where: Base-Base interactions energy: -496.838 where: short stacking energy: -214.747 Base-Backbone interact. energy: -1.184 local terms energy: -237.606513 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -717.215658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.215658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.215658 (E_RNA) where: Base-Base interactions energy: -478.797 where: short stacking energy: -204.602 Base-Backbone interact. energy: -1.078 local terms energy: -237.340874 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -660.778255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.778255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.778255 (E_RNA) where: Base-Base interactions energy: -446.439 where: short stacking energy: -187.349 Base-Backbone interact. energy: -0.586 local terms energy: -213.752986 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -590.865338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865338 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -180.893 Base-Backbone interact. energy: -1.782 local terms energy: -191.376391 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -540.126434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126434 (E_RNA) where: Base-Base interactions energy: -361.107 where: short stacking energy: -144.593 Base-Backbone interact. energy: -2.101 local terms energy: -176.918800 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -430.680871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.680871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.680871 (E_RNA) where: Base-Base interactions energy: -255.607 where: short stacking energy: -137.140 Base-Backbone interact. energy: -2.698 local terms energy: -172.375689 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -373.479182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.479182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.479182 (E_RNA) where: Base-Base interactions energy: -224.888 where: short stacking energy: -131.173 Base-Backbone interact. energy: -0.775 local terms energy: -147.815327 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -24.417 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: 327 Temperature: 1.300000 Total energy: -322.672415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.672415 (E_RNA) where: Base-Base interactions energy: -172.072 where: short stacking energy: -90.064 Base-Backbone interact. energy: 1.147 local terms energy: -151.747311 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -12.976 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -197.299677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.299677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.299677 (E_RNA) where: Base-Base interactions energy: -70.948 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.681 local terms energy: -125.670542 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: 8.431 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -733.708204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.708204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.708204 (E_RNA) where: Base-Base interactions energy: -504.930 where: short stacking energy: -227.024 Base-Backbone interact. energy: -0.620 local terms energy: -228.157703 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -742.384002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.384002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.384002 (E_RNA) where: Base-Base interactions energy: -493.129 where: short stacking energy: -228.326 Base-Backbone interact. energy: -0.132 local terms energy: -249.122855 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -72.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -711.302170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.302170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.302170 (E_RNA) where: Base-Base interactions energy: -487.896 where: short stacking energy: -221.160 Base-Backbone interact. energy: 0.027 local terms energy: -223.433263 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -69.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -667.918990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.918990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.918990 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -216.644 Base-Backbone interact. energy: -0.472 local terms energy: -219.122613 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -68.976 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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -580.472297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472297 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -167.425 Base-Backbone interact. energy: -1.478 local terms energy: -194.654513 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -580.354211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354211 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -157.133 Base-Backbone interact. energy: 0.893 local terms energy: -191.465763 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -429.337383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.337383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.337383 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -123.076 Base-Backbone interact. energy: -1.334 local terms energy: -160.634519 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -23.324 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -426.259230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.259230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.259230 (E_RNA) where: Base-Base interactions energy: -249.220 where: short stacking energy: -135.615 Base-Backbone interact. energy: -0.171 local terms energy: -176.868490 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -349.447272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.447272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.447272 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.902 local terms energy: -135.261695 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -212.574275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.574275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.574275 (E_RNA) where: Base-Base interactions energy: -84.260 where: short stacking energy: -64.694 Base-Backbone interact. energy: 0.076 local terms energy: -128.390379 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.651 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -756.526651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.526651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.526651 (E_RNA) where: Base-Base interactions energy: -513.026 where: short stacking energy: -236.302 Base-Backbone interact. energy: -0.605 local terms energy: -242.895818 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -66.510 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: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -740.083393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.083393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.083393 (E_RNA) where: Base-Base interactions energy: -492.389 where: short stacking energy: -237.482 Base-Backbone interact. energy: -0.189 local terms energy: -247.504897 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -77.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -734.776081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.776081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.776081 (E_RNA) where: Base-Base interactions energy: -505.682 where: short stacking energy: -232.302 Base-Backbone interact. energy: -0.010 local terms energy: -229.083996 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -687.212228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.212228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.212228 (E_RNA) where: Base-Base interactions energy: -457.605 where: short stacking energy: -210.702 Base-Backbone interact. energy: -1.140 local terms energy: -228.466724 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -587.427601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427601 (E_RNA) where: Base-Base interactions energy: -390.174 where: short stacking energy: -179.488 Base-Backbone interact. energy: -1.825 local terms energy: -195.427963 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -567.128935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128935 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -158.328 Base-Backbone interact. energy: -1.267 local terms energy: -179.200205 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -438.617284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.617284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.617284 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.206 local terms energy: -171.687477 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -425.117790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.117790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.117790 (E_RNA) where: Base-Base interactions energy: -258.726 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.466 local terms energy: -165.925672 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -21.395 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -352.082126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.082126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.082126 (E_RNA) where: Base-Base interactions energy: -200.862 where: short stacking energy: -104.795 Base-Backbone interact. energy: -1.323 local terms energy: -149.897110 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -196.889286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.889286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.889286 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -56.422 Base-Backbone interact. energy: 0.063 local terms energy: -128.412420 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: 2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -745.691080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.691080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.691080 (E_RNA) where: Base-Base interactions energy: -504.958 where: short stacking energy: -212.671 Base-Backbone interact. energy: 0.586 local terms energy: -241.318741 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -723.500863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.500863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.500863 (E_RNA) where: Base-Base interactions energy: -493.556 where: short stacking energy: -226.660 Base-Backbone interact. energy: -0.186 local terms energy: -229.759115 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -65.192 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -724.589672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.589672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.589672 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -229.309 Base-Backbone interact. energy: 1.720 local terms energy: -249.606030 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -71.978 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -680.310366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.310366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.310366 (E_RNA) where: Base-Base interactions energy: -456.321 where: short stacking energy: -203.386 Base-Backbone interact. energy: -0.923 local terms energy: -223.065885 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -584.473777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.473777 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -186.500 Base-Backbone interact. energy: -0.741 local terms energy: -195.229166 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -544.053021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053021 (E_RNA) where: Base-Base interactions energy: -362.065 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.926 local terms energy: -181.061711 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -426.205917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.205917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.205917 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -130.060 Base-Backbone interact. energy: 1.123 local terms energy: -158.754366 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -28.686 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -399.000053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.000053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.000053 (E_RNA) where: Base-Base interactions energy: -248.929 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.186 local terms energy: -149.885280 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -198.497551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.497551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.497551 (E_RNA) where: Base-Base interactions energy: -71.298 where: short stacking energy: -64.762 Base-Backbone interact. energy: 2.309 local terms energy: -129.509030 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: 1.962 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: 330 Temperature: 1.350000 Total energy: -258.237015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.237015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.237015 (E_RNA) where: Base-Base interactions energy: -137.534 where: short stacking energy: -78.239 Base-Backbone interact. energy: 2.005 local terms energy: -122.707740 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -2.729 tors. eta vs tors. theta energy: -1.858 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -752.351445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.351445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.351445 (E_RNA) where: Base-Base interactions energy: -520.346 where: short stacking energy: -237.768 Base-Backbone interact. energy: -0.662 local terms energy: -231.343303 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -34.641 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -744.925623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.925623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.925623 (E_RNA) where: Base-Base interactions energy: -506.342 where: short stacking energy: -223.942 Base-Backbone interact. energy: 1.268 local terms energy: -239.851358 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -688.389007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.389007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.389007 (E_RNA) where: Base-Base interactions energy: -468.700 where: short stacking energy: -209.312 Base-Backbone interact. energy: -0.421 local terms energy: -219.267210 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -63.815 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -655.536199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.536199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.536199 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.387 local terms energy: -223.059189 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -611.167888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167888 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -183.312 Base-Backbone interact. energy: -0.950 local terms energy: -211.881000 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -545.346985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346985 (E_RNA) where: Base-Base interactions energy: -345.256 where: short stacking energy: -152.443 Base-Backbone interact. energy: 0.649 local terms energy: -200.739118 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -431.554269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.554269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.554269 (E_RNA) where: Base-Base interactions energy: -262.272 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.127 local terms energy: -169.154912 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -29.250 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -391.102211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.102211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102211 (E_RNA) where: Base-Base interactions energy: -218.435 where: short stacking energy: -129.329 Base-Backbone interact. energy: -1.137 local terms energy: -171.529869 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -214.857425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.857425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.857425 (E_RNA) where: Base-Base interactions energy: -86.360 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.687 local terms energy: -127.810946 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: 0.434 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -195.404553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.404553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.404553 (E_RNA) where: Base-Base interactions energy: -74.979 where: short stacking energy: -50.118 Base-Backbone interact. energy: -0.747 local terms energy: -119.678371 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: 0.551 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: 332 Temperature: 0.900000 Total energy: -748.160564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.160564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.160564 (E_RNA) where: Base-Base interactions energy: -514.945 where: short stacking energy: -224.824 Base-Backbone interact. energy: -0.668 local terms energy: -232.547983 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -62.640 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -735.447525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.447525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.447525 (E_RNA) where: Base-Base interactions energy: -491.970 where: short stacking energy: -238.657 Base-Backbone interact. energy: 2.471 local terms energy: -245.948773 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -692.340691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.340691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.340691 (E_RNA) where: Base-Base interactions energy: -471.354 where: short stacking energy: -202.495 Base-Backbone interact. energy: -0.513 local terms energy: -220.472986 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -63.797 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -654.577776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.577776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.577776 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -204.417 Base-Backbone interact. energy: -1.511 local terms energy: -222.256052 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -600.454509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454509 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -190.054 Base-Backbone interact. energy: 1.110 local terms energy: -202.271449 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -46.656 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -586.450122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.450122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450122 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -184.044 Base-Backbone interact. energy: 0.278 local terms energy: -199.604208 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -456.388740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.388740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.388740 (E_RNA) where: Base-Base interactions energy: -279.528 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.625 local terms energy: -176.236024 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -386.803884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.803884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.803884 (E_RNA) where: Base-Base interactions energy: -222.296 where: short stacking energy: -114.859 Base-Backbone interact. energy: -1.221 local terms energy: -163.286295 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -224.223202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.223202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.223202 (E_RNA) where: Base-Base interactions energy: -73.424 where: short stacking energy: -52.996 Base-Backbone interact. energy: -0.536 local terms energy: -150.263833 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -199.667758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.667758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.667758 (E_RNA) where: Base-Base interactions energy: -92.375 where: short stacking energy: -62.700 Base-Backbone interact. energy: 8.011 local terms energy: -115.303899 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -11.738 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: 333 Temperature: 0.900000 Total energy: -754.510048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.510048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.510048 (E_RNA) where: Base-Base interactions energy: -521.036 where: short stacking energy: -229.969 Base-Backbone interact. energy: -0.388 local terms energy: -233.085555 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -64.646 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -735.773425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.773425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.773425 (E_RNA) where: Base-Base interactions energy: -500.768 where: short stacking energy: -240.779 Base-Backbone interact. energy: -0.503 local terms energy: -234.503072 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -74.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -691.764669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.764669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.764669 (E_RNA) where: Base-Base interactions energy: -452.908 where: short stacking energy: -198.894 Base-Backbone interact. energy: -0.080 local terms energy: -238.775914 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -37.606 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -675.265883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.265883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.265883 (E_RNA) where: Base-Base interactions energy: -460.179 where: short stacking energy: -210.676 Base-Backbone interact. energy: -0.462 local terms energy: -214.624976 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -64.822 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -578.918139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.918139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918139 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -172.031 Base-Backbone interact. energy: -1.501 local terms energy: -196.694946 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -44.557 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -567.794193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794193 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -164.656 Base-Backbone interact. energy: 0.057 local terms energy: -189.231249 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -45.523 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: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -447.581474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.581474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.581474 (E_RNA) where: Base-Base interactions energy: -288.325 where: short stacking energy: -129.165 Base-Backbone interact. energy: 2.712 local terms energy: -161.968557 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -352.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.471810 (E_RNA) where: Base-Base interactions energy: -209.380 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.847 local terms energy: -142.244867 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -18.396 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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -205.941584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.941584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.941584 (E_RNA) where: Base-Base interactions energy: -76.710 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.230 local terms energy: -129.001518 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -193.259461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.259461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.259461 (E_RNA) where: Base-Base interactions energy: -80.126 where: short stacking energy: -64.130 Base-Backbone interact. energy: -0.491 local terms energy: -112.642617 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -753.350365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.350365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.350365 (E_RNA) where: Base-Base interactions energy: -510.734 where: short stacking energy: -242.986 Base-Backbone interact. energy: -1.003 local terms energy: -241.613156 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -741.324836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.324836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.324836 (E_RNA) where: Base-Base interactions energy: -511.765 where: short stacking energy: -227.164 Base-Backbone interact. energy: -0.703 local terms energy: -228.856366 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -704.340823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.340823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.340823 (E_RNA) where: Base-Base interactions energy: -480.466 where: short stacking energy: -220.700 Base-Backbone interact. energy: -0.123 local terms energy: -223.751547 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -69.123 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -689.206762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.206762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.206762 (E_RNA) where: Base-Base interactions energy: -462.350 where: short stacking energy: -213.219 Base-Backbone interact. energy: 1.310 local terms energy: -228.167005 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -62.772 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -598.977492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977492 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -192.663 Base-Backbone interact. energy: -0.078 local terms energy: -202.971205 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -51.423 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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -550.069586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069586 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.167 local terms energy: -188.803382 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -428.919294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.919294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.919294 (E_RNA) where: Base-Base interactions energy: -264.896 where: short stacking energy: -120.559 Base-Backbone interact. energy: -0.078 local terms energy: -163.945161 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.524 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -371.355077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.355077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.355077 (E_RNA) where: Base-Base interactions energy: -219.940 where: short stacking energy: -101.058 Base-Backbone interact. energy: -2.304 local terms energy: -149.110923 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -20.979 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -202.346413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.346413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.346413 (E_RNA) where: Base-Base interactions energy: -61.640 where: short stacking energy: -57.869 Base-Backbone interact. energy: -1.356 local terms energy: -139.350991 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -188.795869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.795869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.795869 (E_RNA) where: Base-Base interactions energy: -68.308 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.600 local terms energy: -119.887812 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: 2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -763.843912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.843912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.843912 (E_RNA) where: Base-Base interactions energy: -507.734 where: short stacking energy: -240.565 Base-Backbone interact. energy: -0.112 local terms energy: -255.997251 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -67.834 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -723.433397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.433397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.433397 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -229.676 Base-Backbone interact. energy: 0.063 local terms energy: -229.520183 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -724.023037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.023037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.023037 (E_RNA) where: Base-Base interactions energy: -500.449 where: short stacking energy: -217.544 Base-Backbone interact. energy: -0.631 local terms energy: -222.943588 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -60.721 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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -673.937252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.937252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.937252 (E_RNA) where: Base-Base interactions energy: -463.417 where: short stacking energy: -203.379 Base-Backbone interact. energy: -0.307 local terms energy: -210.213628 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -60.134 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -604.397578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397578 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.953 local terms energy: -201.814999 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -566.051700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.051700 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.665 local terms energy: -200.683633 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -415.302503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.302503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302503 (E_RNA) where: Base-Base interactions energy: -264.178 where: short stacking energy: -119.540 Base-Backbone interact. energy: 1.357 local terms energy: -152.482305 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -404.928976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.928976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.928976 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -117.824 Base-Backbone interact. energy: 1.028 local terms energy: -154.036824 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -21.366 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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -209.385660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.385660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385660 (E_RNA) where: Base-Base interactions energy: -93.609 where: short stacking energy: -57.219 Base-Backbone interact. energy: 5.264 local terms energy: -121.041017 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: 2.460 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -201.901284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.901284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.901284 (E_RNA) where: Base-Base interactions energy: -83.673 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.069 local terms energy: -118.159152 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -1.224 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -770.013978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.013978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.013978 (E_RNA) where: Base-Base interactions energy: -518.638 where: short stacking energy: -241.855 Base-Backbone interact. energy: -0.697 local terms energy: -250.679517 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -75.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -718.592370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.592370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.592370 (E_RNA) where: Base-Base interactions energy: -485.890 where: short stacking energy: -205.614 Base-Backbone interact. energy: -0.975 local terms energy: -231.727756 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -66.239 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -730.102264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.102264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.102264 (E_RNA) where: Base-Base interactions energy: -499.666 where: short stacking energy: -209.985 Base-Backbone interact. energy: -0.863 local terms energy: -229.573287 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -688.315628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.315628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.315628 (E_RNA) where: Base-Base interactions energy: -459.151 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.814 local terms energy: -228.350450 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -662.990227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.990227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.990227 (E_RNA) where: Base-Base interactions energy: -449.477 where: short stacking energy: -213.760 Base-Backbone interact. energy: -1.451 local terms energy: -212.062495 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -608.624559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.624559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.624559 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -183.184 Base-Backbone interact. energy: -0.161 local terms energy: -208.448645 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -54.496 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -415.275038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.275038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.275038 (E_RNA) where: Base-Base interactions energy: -240.168 where: short stacking energy: -127.374 Base-Backbone interact. energy: -0.645 local terms energy: -174.462310 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -414.159927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.159927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.159927 (E_RNA) where: Base-Base interactions energy: -248.325 where: short stacking energy: -119.904 Base-Backbone interact. energy: -0.901 local terms energy: -164.933595 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -26.518 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -227.847611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.847611 (E_RNA) where: Base-Base interactions energy: -106.903 where: short stacking energy: -72.431 Base-Backbone interact. energy: 3.271 local terms energy: -124.215529 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: 15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -234.434756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.434756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.434756 (E_RNA) where: Base-Base interactions energy: -107.509 where: short stacking energy: -65.967 Base-Backbone interact. energy: 3.271 local terms energy: -130.196918 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -769.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.548764 (E_RNA) where: Base-Base interactions energy: -516.618 where: short stacking energy: -246.177 Base-Backbone interact. energy: 0.145 local terms energy: -253.075581 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -77.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -729.399331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.399331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.399331 (E_RNA) where: Base-Base interactions energy: -497.208 where: short stacking energy: -217.908 Base-Backbone interact. energy: 0.215 local terms energy: -232.406468 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -708.879670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.879670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.879670 (E_RNA) where: Base-Base interactions energy: -471.144 where: short stacking energy: -203.943 Base-Backbone interact. energy: -0.679 local terms energy: -237.057421 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -681.131374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.131374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.131374 (E_RNA) where: Base-Base interactions energy: -457.093 where: short stacking energy: -219.814 Base-Backbone interact. energy: 0.976 local terms energy: -225.014586 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -660.607313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.607313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.607313 (E_RNA) where: Base-Base interactions energy: -458.635 where: short stacking energy: -208.007 Base-Backbone interact. energy: -0.067 local terms energy: -201.905611 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -581.386869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386869 (E_RNA) where: Base-Base interactions energy: -385.074 where: short stacking energy: -161.992 Base-Backbone interact. energy: -1.640 local terms energy: -194.672512 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.477 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -398.563030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.563030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.563030 (E_RNA) where: Base-Base interactions energy: -222.546 where: short stacking energy: -109.419 Base-Backbone interact. energy: -0.690 local terms energy: -175.327047 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -23.033 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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -413.056497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.056497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.056497 (E_RNA) where: Base-Base interactions energy: -264.208 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.767 local terms energy: -148.081042 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -223.403939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.403939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.403939 (E_RNA) where: Base-Base interactions energy: -91.501 where: short stacking energy: -57.537 Base-Backbone interact. energy: -1.492 local terms energy: -130.410895 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: 5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -201.242187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.242187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.242187 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -66.724 Base-Backbone interact. energy: 0.159 local terms energy: -129.110706 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -735.421413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.421413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.421413 (E_RNA) where: Base-Base interactions energy: -490.498 where: short stacking energy: -222.771 Base-Backbone interact. energy: -1.605 local terms energy: -243.318766 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -737.564124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.564124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.564124 (E_RNA) where: Base-Base interactions energy: -497.796 where: short stacking energy: -239.753 Base-Backbone interact. energy: 1.153 local terms energy: -240.920522 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -685.829732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.829732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.829732 (E_RNA) where: Base-Base interactions energy: -462.274 where: short stacking energy: -206.114 Base-Backbone interact. energy: 0.493 local terms energy: -224.048902 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -64.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -702.241740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.241740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.241740 (E_RNA) where: Base-Base interactions energy: -488.031 where: short stacking energy: -194.499 Base-Backbone interact. energy: -1.625 local terms energy: -212.586249 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -642.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.486609 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -204.942 Base-Backbone interact. energy: -1.092 local terms energy: -199.932626 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -588.442442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.442442 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -187.132 Base-Backbone interact. energy: -0.219 local terms energy: -197.486071 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -52.538 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: 338 Temperature: 1.200000 Total energy: -426.864077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.864077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.864077 (E_RNA) where: Base-Base interactions energy: -258.171 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.507 local terms energy: -168.186799 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -401.808165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.808165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.808165 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -113.557 Base-Backbone interact. energy: -0.834 local terms energy: -165.746800 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -208.303510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.303510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.303510 (E_RNA) where: Base-Base interactions energy: -80.953 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.462 local terms energy: -126.888754 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -186.422689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.422689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.422689 (E_RNA) where: Base-Base interactions energy: -68.722 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.062 local terms energy: -117.638289 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -746.370987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.370987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.370987 (E_RNA) where: Base-Base interactions energy: -509.644 where: short stacking energy: -222.800 Base-Backbone interact. energy: -1.236 local terms energy: -235.490518 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -745.619005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.619005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.619005 (E_RNA) where: Base-Base interactions energy: -500.515 where: short stacking energy: -249.862 Base-Backbone interact. energy: -0.663 local terms energy: -244.440854 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -687.844101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.844101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.844101 (E_RNA) where: Base-Base interactions energy: -463.144 where: short stacking energy: -201.385 Base-Backbone interact. energy: 0.282 local terms energy: -224.981829 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -709.573304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.573304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.573304 (E_RNA) where: Base-Base interactions energy: -493.719 where: short stacking energy: -208.139 Base-Backbone interact. energy: -0.330 local terms energy: -215.524996 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -64.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -662.845487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.845487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.845487 (E_RNA) where: Base-Base interactions energy: -458.454 where: short stacking energy: -194.590 Base-Backbone interact. energy: -0.669 local terms energy: -203.722979 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -596.180268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180268 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -178.548 Base-Backbone interact. energy: 0.242 local terms energy: -180.987280 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -16.350 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -386.496650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.496650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.496650 (E_RNA) where: Base-Base interactions energy: -223.118 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.584 local terms energy: -162.794098 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -22.293 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -398.293615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.293615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.293615 (E_RNA) where: Base-Base interactions energy: -245.433 where: short stacking energy: -118.012 Base-Backbone interact. energy: 1.606 local terms energy: -154.466184 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -224.356727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.356727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.356727 (E_RNA) where: Base-Base interactions energy: -73.147 where: short stacking energy: -55.881 Base-Backbone interact. energy: -2.104 local terms energy: -149.105557 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -3.060 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: 339 Temperature: 1.350000 Total energy: -206.153131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.153131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.153131 (E_RNA) where: Base-Base interactions energy: -81.934 where: short stacking energy: -78.334 Base-Backbone interact. energy: -1.180 local terms energy: -123.038591 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -2.801 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: 340 Temperature: 0.900000 Total energy: -756.351826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.351826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.351826 (E_RNA) where: Base-Base interactions energy: -517.123 where: short stacking energy: -236.570 Base-Backbone interact. energy: -0.627 local terms energy: -238.601970 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -67.175 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -747.562481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.562481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.562481 (E_RNA) where: Base-Base interactions energy: -506.805 where: short stacking energy: -232.027 Base-Backbone interact. energy: -0.295 local terms energy: -240.463215 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -34.306 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -695.593151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.593151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.593151 (E_RNA) where: Base-Base interactions energy: -463.107 where: short stacking energy: -205.086 Base-Backbone interact. energy: -1.731 local terms energy: -230.754494 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -58.430 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -705.347876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.347876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.347876 (E_RNA) where: Base-Base interactions energy: -475.982 where: short stacking energy: -215.412 Base-Backbone interact. energy: -0.073 local terms energy: -229.292144 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -33.432 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -640.933838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.933838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.933838 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -190.531 Base-Backbone interact. energy: -0.904 local terms energy: -214.234116 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -558.102051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.102051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.102051 (E_RNA) where: Base-Base interactions energy: -385.593 where: short stacking energy: -162.552 Base-Backbone interact. energy: 1.972 local terms energy: -174.481332 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -426.084826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.084826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.084826 (E_RNA) where: Base-Base interactions energy: -255.083 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.544 local terms energy: -170.458025 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -432.024755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.024755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.024755 (E_RNA) where: Base-Base interactions energy: -258.571 where: short stacking energy: -116.182 Base-Backbone interact. energy: -2.167 local terms energy: -171.286249 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -233.460367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.460367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.460367 (E_RNA) where: Base-Base interactions energy: -110.856 where: short stacking energy: -83.120 Base-Backbone interact. energy: -0.669 local terms energy: -121.935321 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -6.065 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: 340 Temperature: 1.350000 Total energy: -196.099422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.099422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.099422 (E_RNA) where: Base-Base interactions energy: -91.250 where: short stacking energy: -62.156 Base-Backbone interact. energy: -1.588 local terms energy: -103.261404 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: 4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -746.954080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.954080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.954080 (E_RNA) where: Base-Base interactions energy: -501.332 where: short stacking energy: -225.896 Base-Backbone interact. energy: -0.539 local terms energy: -245.082870 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -69.683 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -714.156900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.156900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.156900 (E_RNA) where: Base-Base interactions energy: -484.353 where: short stacking energy: -222.983 Base-Backbone interact. energy: 0.308 local terms energy: -230.112067 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -714.814558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.814558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.814558 (E_RNA) where: Base-Base interactions energy: -484.961 where: short stacking energy: -232.173 Base-Backbone interact. energy: 0.041 local terms energy: -229.894413 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -66.413 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -693.107797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.107797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.107797 (E_RNA) where: Base-Base interactions energy: -471.189 where: short stacking energy: -192.656 Base-Backbone interact. energy: 0.123 local terms energy: -222.041858 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -621.935042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.935042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.935042 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -183.643 Base-Backbone interact. energy: -1.129 local terms energy: -201.982638 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -529.929714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929714 (E_RNA) where: Base-Base interactions energy: -347.093 where: short stacking energy: -161.411 Base-Backbone interact. energy: -1.129 local terms energy: -181.706933 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -35.707 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: 341 Temperature: 1.200000 Total energy: -415.314490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.314490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.314490 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -126.747 Base-Backbone interact. energy: -1.372 local terms energy: -161.537996 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -440.706051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.706051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.706051 (E_RNA) where: Base-Base interactions energy: -275.955 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.215 local terms energy: -164.536469 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -205.945562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.945562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.945562 (E_RNA) where: Base-Base interactions energy: -75.933 where: short stacking energy: -71.275 Base-Backbone interact. energy: -1.390 local terms energy: -128.622290 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -196.124456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.124456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.124456 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -55.007 Base-Backbone interact. energy: 1.732 local terms energy: -129.606981 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: 2.935 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: 342 Temperature: 0.900000 Total energy: -731.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.932697 (E_RNA) where: Base-Base interactions energy: -504.505 where: short stacking energy: -227.588 Base-Backbone interact. energy: -0.333 local terms energy: -227.094831 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -63.379 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -697.457525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.457525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.457525 (E_RNA) where: Base-Base interactions energy: -471.169 where: short stacking energy: -200.074 Base-Backbone interact. energy: -0.892 local terms energy: -225.395890 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -56.084 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: 342 Temperature: 1.000000 Total energy: -690.134119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.134119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.134119 (E_RNA) where: Base-Base interactions energy: -458.977 where: short stacking energy: -215.119 Base-Backbone interact. energy: -0.389 local terms energy: -230.768740 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -66.865 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -694.301437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.301437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.301437 (E_RNA) where: Base-Base interactions energy: -487.725 where: short stacking energy: -207.223 Base-Backbone interact. energy: -0.109 local terms energy: -206.467570 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -604.833299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.833299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.833299 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -164.237 Base-Backbone interact. energy: -2.569 local terms energy: -211.894568 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.485557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.485557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485557 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -174.630 Base-Backbone interact. energy: 0.415 local terms energy: -202.725957 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -427.041278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.041278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.041278 (E_RNA) where: Base-Base interactions energy: -253.740 where: short stacking energy: -129.212 Base-Backbone interact. energy: 3.575 local terms energy: -176.876135 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -381.541782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.541782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.541782 (E_RNA) where: Base-Base interactions energy: -256.782 where: short stacking energy: -131.900 Base-Backbone interact. energy: 1.406 local terms energy: -126.165625 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -210.576689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.576689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.576689 (E_RNA) where: Base-Base interactions energy: -83.397 where: short stacking energy: -71.764 Base-Backbone interact. energy: 6.280 local terms energy: -133.459816 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -221.716113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.716113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.716113 (E_RNA) where: Base-Base interactions energy: -87.792 where: short stacking energy: -75.182 Base-Backbone interact. energy: -1.517 local terms energy: -132.406943 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -10.117 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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -735.605461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.605461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.605461 (E_RNA) where: Base-Base interactions energy: -497.179 where: short stacking energy: -230.682 Base-Backbone interact. energy: -0.049 local terms energy: -238.377318 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -717.343870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.343870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.343870 (E_RNA) where: Base-Base interactions energy: -482.274 where: short stacking energy: -227.193 Base-Backbone interact. energy: -0.120 local terms energy: -234.949632 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -28.949 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -703.379682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.379682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.379682 (E_RNA) where: Base-Base interactions energy: -491.545 where: short stacking energy: -218.321 Base-Backbone interact. energy: -1.099 local terms energy: -210.735768 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -706.723342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.723342 (E_RNA) where: Base-Base interactions energy: -497.178 where: short stacking energy: -218.044 Base-Backbone interact. energy: -0.150 local terms energy: -209.394859 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -65.406 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: 343 Temperature: 1.100000 Total energy: -626.580144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.580144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.580144 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.454 local terms energy: -217.774809 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -580.597584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.597584 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -158.747 Base-Backbone interact. energy: -1.498 local terms energy: -180.232898 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -434.398306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.398306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.398306 (E_RNA) where: Base-Base interactions energy: -265.517 where: short stacking energy: -132.688 Base-Backbone interact. energy: -0.194 local terms energy: -168.687314 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -382.680243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.680243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.680243 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.747 local terms energy: -141.773730 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -224.088989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.088989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.088989 (E_RNA) where: Base-Base interactions energy: -95.470 where: short stacking energy: -73.129 Base-Backbone interact. energy: 3.319 local terms energy: -131.937565 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -201.478181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.478181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.478181 (E_RNA) where: Base-Base interactions energy: -68.695 where: short stacking energy: -55.197 Base-Backbone interact. energy: -0.868 local terms energy: -131.914260 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -1.508 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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -734.063653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.063653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.063653 (E_RNA) where: Base-Base interactions energy: -492.029 where: short stacking energy: -215.903 Base-Backbone interact. energy: -0.333 local terms energy: -241.701994 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -63.746 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -736.027420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.027420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.027420 (E_RNA) where: Base-Base interactions energy: -505.614 where: short stacking energy: -235.642 Base-Backbone interact. energy: -0.015 local terms energy: -230.398298 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -702.278319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.278319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.278319 (E_RNA) where: Base-Base interactions energy: -460.574 where: short stacking energy: -203.921 Base-Backbone interact. energy: -0.199 local terms energy: -241.505813 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -71.425 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: 344 Temperature: 1.050000 Total energy: -681.614717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.614717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.614717 (E_RNA) where: Base-Base interactions energy: -469.186 where: short stacking energy: -204.210 Base-Backbone interact. energy: -0.183 local terms energy: -212.244827 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -647.858777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.858777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.858777 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -203.114 Base-Backbone interact. energy: 4.861 local terms energy: -211.106873 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -576.686923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.686923 (E_RNA) where: Base-Base interactions energy: -384.996 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.970 local terms energy: -190.721251 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -40.932 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -462.063603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.063603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.063603 (E_RNA) where: Base-Base interactions energy: -299.721 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.839 local terms energy: -161.503417 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -320.393788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.393788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.393788 (E_RNA) where: Base-Base interactions energy: -173.933 where: short stacking energy: -110.259 Base-Backbone interact. energy: -0.622 local terms energy: -145.838118 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -214.935016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.935016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.935016 (E_RNA) where: Base-Base interactions energy: -85.399 where: short stacking energy: -71.618 Base-Backbone interact. energy: -1.708 local terms energy: -127.828480 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -175.375296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.375296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.375296 (E_RNA) where: Base-Base interactions energy: -64.831 where: short stacking energy: -51.619 Base-Backbone interact. energy: -1.211 local terms energy: -109.333889 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -7.240 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -743.710776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.710776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.710776 (E_RNA) where: Base-Base interactions energy: -502.891 where: short stacking energy: -225.853 Base-Backbone interact. energy: -0.624 local terms energy: -240.195601 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -65.459 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -758.076769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.076769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.076769 (E_RNA) where: Base-Base interactions energy: -504.969 where: short stacking energy: -241.072 Base-Backbone interact. energy: -0.203 local terms energy: -252.904917 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -78.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -687.176959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.176959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.176959 (E_RNA) where: Base-Base interactions energy: -462.497 where: short stacking energy: -199.249 Base-Backbone interact. energy: -0.288 local terms energy: -224.392736 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -628.061850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.061850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.061850 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -186.685 Base-Backbone interact. energy: -0.511 local terms energy: -200.662251 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -46.243 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -642.474741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.474741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.474741 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -186.190 Base-Backbone interact. energy: -0.463 local terms energy: -202.788526 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -564.697205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697205 (E_RNA) where: Base-Base interactions energy: -368.223 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.852 local terms energy: -195.622249 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -462.634104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.634104 (E_RNA) where: Base-Base interactions energy: -292.865 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.189 local terms energy: -169.579970 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -30.449 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -344.873611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.873611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.873611 (E_RNA) where: Base-Base interactions energy: -181.094 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.011 local terms energy: -163.768450 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -218.781515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.781515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.781515 (E_RNA) where: Base-Base interactions energy: -86.358 where: short stacking energy: -70.909 Base-Backbone interact. energy: -0.529 local terms energy: -131.893946 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -205.307140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.307140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.307140 (E_RNA) where: Base-Base interactions energy: -79.519 where: short stacking energy: -49.215 Base-Backbone interact. energy: -0.149 local terms energy: -125.639233 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: 6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -769.515372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.515372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.515372 (E_RNA) where: Base-Base interactions energy: -524.164 where: short stacking energy: -246.714 Base-Backbone interact. energy: -0.185 local terms energy: -245.166471 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -722.029002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.029002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.029002 (E_RNA) where: Base-Base interactions energy: -488.487 where: short stacking energy: -214.690 Base-Backbone interact. energy: -0.284 local terms energy: -233.257449 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -674.374324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.374324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.374324 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -209.797 Base-Backbone interact. energy: -0.439 local terms energy: -226.309021 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -33.584 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: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -678.320661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.320661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.320661 (E_RNA) where: Base-Base interactions energy: -487.333 where: short stacking energy: -190.494 Base-Backbone interact. energy: -0.769 local terms energy: -190.219187 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -58.359 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -661.540008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.540008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.540008 (E_RNA) where: Base-Base interactions energy: -447.429 where: short stacking energy: -190.497 Base-Backbone interact. energy: -0.194 local terms energy: -213.917007 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -574.128311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.128311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128311 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.238 local terms energy: -180.678302 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -440.014218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.014218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.014218 (E_RNA) where: Base-Base interactions energy: -278.933 where: short stacking energy: -129.260 Base-Backbone interact. energy: 1.413 local terms energy: -162.493857 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -377.653866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.653866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.653866 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -118.569 Base-Backbone interact. energy: -1.020 local terms energy: -128.822245 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -214.198640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.198640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.198640 (E_RNA) where: Base-Base interactions energy: -83.766 where: short stacking energy: -76.319 Base-Backbone interact. energy: 0.333 local terms energy: -130.765554 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -208.558341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.558341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.558341 (E_RNA) where: Base-Base interactions energy: -77.998 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.394 local terms energy: -130.166230 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -12.518 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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -763.349612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.349612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.349612 (E_RNA) where: Base-Base interactions energy: -509.950 where: short stacking energy: -222.338 Base-Backbone interact. energy: -0.434 local terms energy: -252.964905 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -741.274710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.274710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.274710 (E_RNA) where: Base-Base interactions energy: -506.921 where: short stacking energy: -223.875 Base-Backbone interact. energy: 0.418 local terms energy: -234.771503 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -62.965 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: 347 Temperature: 1.000000 Total energy: -660.792408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.792408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.792408 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -207.428 Base-Backbone interact. energy: -0.404 local terms energy: -222.200374 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -694.509947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.509947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.509947 (E_RNA) where: Base-Base interactions energy: -479.915 where: short stacking energy: -193.859 Base-Backbone interact. energy: -1.076 local terms energy: -213.518823 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -25.056 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -639.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.687742 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -186.309 Base-Backbone interact. energy: -0.776 local terms energy: -216.777321 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -560.105978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105978 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -164.970 Base-Backbone interact. energy: 0.089 local terms energy: -182.743596 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -415.853572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.853572 (E_RNA) where: Base-Base interactions energy: -266.803 where: short stacking energy: -123.131 Base-Backbone interact. energy: -1.362 local terms energy: -147.688590 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -20.695 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -320.425851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.425851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.425851 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -93.988 Base-Backbone interact. energy: 0.100 local terms energy: -129.309384 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -213.178320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.178320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.178320 (E_RNA) where: Base-Base interactions energy: -75.921 where: short stacking energy: -75.845 Base-Backbone interact. energy: 3.359 local terms energy: -140.617101 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -204.014748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.014748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.014748 (E_RNA) where: Base-Base interactions energy: -73.406 where: short stacking energy: -54.042 Base-Backbone interact. energy: -1.371 local terms energy: -129.237730 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.293 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -758.626358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.626358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.626358 (E_RNA) where: Base-Base interactions energy: -519.721 where: short stacking energy: -238.273 Base-Backbone interact. energy: -0.618 local terms energy: -238.287055 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -71.076 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -734.428203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.428203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.428203 (E_RNA) where: Base-Base interactions energy: -490.570 where: short stacking energy: -209.533 Base-Backbone interact. energy: -1.368 local terms energy: -242.490026 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -703.016302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.016302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.016302 (E_RNA) where: Base-Base interactions energy: -485.345 where: short stacking energy: -197.161 Base-Backbone interact. energy: -2.448 local terms energy: -215.223120 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -626.579789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.579789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.579789 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -186.621 Base-Backbone interact. energy: 1.357 local terms energy: -226.234528 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -628.739614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.739614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.739614 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -191.392 Base-Backbone interact. energy: -0.409 local terms energy: -208.306050 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -581.683990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.683990 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -185.130 Base-Backbone interact. energy: -0.007 local terms energy: -169.614978 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -418.851931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.851931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.851931 (E_RNA) where: Base-Base interactions energy: -253.658 where: short stacking energy: -131.368 Base-Backbone interact. energy: 0.658 local terms energy: -165.852100 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -27.260 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -281.785232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.785232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.785232 (E_RNA) where: Base-Base interactions energy: -143.148 where: short stacking energy: -75.742 Base-Backbone interact. energy: 1.955 local terms energy: -140.592630 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -10.554 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -216.668653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.668653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.668653 (E_RNA) where: Base-Base interactions energy: -90.132 where: short stacking energy: -69.758 Base-Backbone interact. energy: 0.108 local terms energy: -126.644493 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -189.603681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.603681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.603681 (E_RNA) where: Base-Base interactions energy: -77.937 where: short stacking energy: -55.038 Base-Backbone interact. energy: 3.312 local terms energy: -114.978750 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -777.930525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.930525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.930525 (E_RNA) where: Base-Base interactions energy: -525.765 where: short stacking energy: -241.456 Base-Backbone interact. energy: -0.550 local terms energy: -251.615267 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -706.934832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.934832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.934832 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -194.599 Base-Backbone interact. energy: -0.574 local terms energy: -217.254541 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -58.043 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -714.285580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.285580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.285580 (E_RNA) where: Base-Base interactions energy: -495.650 where: short stacking energy: -226.073 Base-Backbone interact. energy: 2.598 local terms energy: -221.233499 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -663.414380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.414380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.414380 (E_RNA) where: Base-Base interactions energy: -450.847 where: short stacking energy: -204.269 Base-Backbone interact. energy: -0.999 local terms energy: -211.568893 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -606.725051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.725051 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -177.056 Base-Backbone interact. energy: 0.890 local terms energy: -190.228090 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -49.411 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: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -572.694297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694297 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -179.880 Base-Backbone interact. energy: -1.242 local terms energy: -176.128167 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -412.329690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.329690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.329690 (E_RNA) where: Base-Base interactions energy: -250.689 where: short stacking energy: -116.310 Base-Backbone interact. energy: -1.639 local terms energy: -160.001504 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -308.242087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.242087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.242087 (E_RNA) where: Base-Base interactions energy: -161.973 where: short stacking energy: -95.900 Base-Backbone interact. energy: 1.063 local terms energy: -147.331724 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -207.964472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.964472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.964472 (E_RNA) where: Base-Base interactions energy: -71.250 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.579 local terms energy: -136.135023 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: 1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -192.539858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.539858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.539858 (E_RNA) where: Base-Base interactions energy: -62.795 where: short stacking energy: -56.939 Base-Backbone interact. energy: 1.385 local terms energy: -131.129704 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -761.904503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.904503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.904503 (E_RNA) where: Base-Base interactions energy: -512.859 where: short stacking energy: -228.880 Base-Backbone interact. energy: 0.390 local terms energy: -249.435643 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -37.178 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: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -723.908487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.908487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.908487 (E_RNA) where: Base-Base interactions energy: -512.398 where: short stacking energy: -206.505 Base-Backbone interact. energy: -1.382 local terms energy: -210.128714 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -721.364446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.364446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.364446 (E_RNA) where: Base-Base interactions energy: -495.211 where: short stacking energy: -218.907 Base-Backbone interact. energy: -1.049 local terms energy: -225.104906 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -634.142465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.142465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.142465 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -193.543 Base-Backbone interact. energy: -0.760 local terms energy: -206.865477 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -613.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.529274 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.564 local terms energy: -200.226546 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -43.211 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -576.343462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343462 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.722 local terms energy: -190.872901 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -440.206063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.206063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.206063 (E_RNA) where: Base-Base interactions energy: -263.186 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.571 local terms energy: -176.449788 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -317.928694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.928694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.928694 (E_RNA) where: Base-Base interactions energy: -170.704 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.073 local terms energy: -147.151972 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -17.043 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -197.694789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.694789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.694789 (E_RNA) where: Base-Base interactions energy: -72.300 where: short stacking energy: -52.445 Base-Backbone interact. energy: -1.342 local terms energy: -124.052474 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: 13.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -194.226018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.226018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.226018 (E_RNA) where: Base-Base interactions energy: -73.554 where: short stacking energy: -68.631 Base-Backbone interact. energy: 0.833 local terms energy: -121.504888 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: 0.966 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -772.082090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.082090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.082090 (E_RNA) where: Base-Base interactions energy: -518.082 where: short stacking energy: -257.947 Base-Backbone interact. energy: -0.237 local terms energy: -253.762197 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -77.138 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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -708.083783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.083783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.083783 (E_RNA) where: Base-Base interactions energy: -490.531 where: short stacking energy: -198.116 Base-Backbone interact. energy: -0.541 local terms energy: -217.011287 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -723.131881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.131881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.131881 (E_RNA) where: Base-Base interactions energy: -495.779 where: short stacking energy: -220.682 Base-Backbone interact. energy: 0.450 local terms energy: -227.802091 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -24.099 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -663.561837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.561837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.561837 (E_RNA) where: Base-Base interactions energy: -451.944 where: short stacking energy: -203.221 Base-Backbone interact. energy: -0.318 local terms energy: -211.299217 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -62.390 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -601.718000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718000 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -175.603 Base-Backbone interact. energy: 0.095 local terms energy: -202.035990 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -623.405319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.405319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.405319 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -194.777 Base-Backbone interact. energy: -0.338 local terms energy: -225.780770 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -437.235806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.235806 (E_RNA) where: Base-Base interactions energy: -267.144 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.812 local terms energy: -169.279641 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -33.151 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -301.195862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.195862 (E_RNA) where: Base-Base interactions energy: -144.813 where: short stacking energy: -80.323 Base-Backbone interact. energy: 2.545 local terms energy: -158.927503 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -210.252324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.252324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.252324 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -51.605 Base-Backbone interact. energy: 1.409 local terms energy: -143.399271 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -1.649 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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -195.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.718959 (E_RNA) where: Base-Base interactions energy: -76.655 where: short stacking energy: -63.654 Base-Backbone interact. energy: -1.183 local terms energy: -117.880797 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: 5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -762.003512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.003512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.003512 (E_RNA) where: Base-Base interactions energy: -506.783 where: short stacking energy: -237.805 Base-Backbone interact. energy: -1.833 local terms energy: -253.387451 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -724.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.766936 (E_RNA) where: Base-Base interactions energy: -500.176 where: short stacking energy: -203.016 Base-Backbone interact. energy: -0.976 local terms energy: -223.615121 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -702.195021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.195021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.195021 (E_RNA) where: Base-Base interactions energy: -476.655 where: short stacking energy: -224.417 Base-Backbone interact. energy: 0.376 local terms energy: -225.916861 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -686.943932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.943932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.943932 (E_RNA) where: Base-Base interactions energy: -479.938 where: short stacking energy: -207.544 Base-Backbone interact. energy: 0.043 local terms energy: -207.049153 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -607.881326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881326 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -174.840 Base-Backbone interact. energy: 0.238 local terms energy: -206.579461 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -571.880374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.880374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880374 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.443 local terms energy: -193.953904 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -423.556722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.556722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.556722 (E_RNA) where: Base-Base interactions energy: -263.333 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.792 local terms energy: -159.432193 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -319.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.855761 (E_RNA) where: Base-Base interactions energy: -172.202 where: short stacking energy: -97.526 Base-Backbone interact. energy: -1.697 local terms energy: -145.956966 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -10.016 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -194.453312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.453312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.453312 (E_RNA) where: Base-Base interactions energy: -65.155 where: short stacking energy: -45.878 Base-Backbone interact. energy: 1.813 local terms energy: -131.111465 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: 3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -203.448404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.448404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.448404 (E_RNA) where: Base-Base interactions energy: -62.180 where: short stacking energy: -50.085 Base-Backbone interact. energy: -1.415 local terms energy: -139.853331 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: 5.014 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: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -770.037770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.037770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.037770 (E_RNA) where: Base-Base interactions energy: -510.399 where: short stacking energy: -244.500 Base-Backbone interact. energy: -0.091 local terms energy: -259.547208 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -75.997 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -723.067953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.067953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.067953 (E_RNA) where: Base-Base interactions energy: -493.812 where: short stacking energy: -205.923 Base-Backbone interact. energy: -0.233 local terms energy: -229.023180 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -700.998142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.998142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.998142 (E_RNA) where: Base-Base interactions energy: -474.935 where: short stacking energy: -217.538 Base-Backbone interact. energy: -1.542 local terms energy: -224.521752 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -698.689677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.689677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.689677 (E_RNA) where: Base-Base interactions energy: -485.174 where: short stacking energy: -220.680 Base-Backbone interact. energy: -0.926 local terms energy: -212.589787 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -608.991206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.991206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.991206 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -204.334 Base-Backbone interact. energy: 0.603 local terms energy: -209.621341 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -578.535692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535692 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -174.371 Base-Backbone interact. energy: -0.448 local terms energy: -192.061247 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -48.158 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -432.115319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.115319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.115319 (E_RNA) where: Base-Base interactions energy: -252.060 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.614 local terms energy: -179.441852 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -327.805468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.805468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.805468 (E_RNA) where: Base-Base interactions energy: -175.859 where: short stacking energy: -94.575 Base-Backbone interact. energy: 2.586 local terms energy: -154.531836 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -5.605 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -200.827026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.827026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.827026 (E_RNA) where: Base-Base interactions energy: -64.376 where: short stacking energy: -56.002 Base-Backbone interact. energy: 5.028 local terms energy: -141.479899 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -207.535427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.535427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.535427 (E_RNA) where: Base-Base interactions energy: -85.612 where: short stacking energy: -61.361 Base-Backbone interact. energy: 0.706 local terms energy: -122.629338 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: 1.654 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -756.443234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.443234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.443234 (E_RNA) where: Base-Base interactions energy: -500.998 where: short stacking energy: -234.025 Base-Backbone interact. energy: -0.982 local terms energy: -254.462531 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -74.799 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -724.753680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.753680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.753680 (E_RNA) where: Base-Base interactions energy: -499.662 where: short stacking energy: -200.864 Base-Backbone interact. energy: -0.054 local terms energy: -225.037855 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -61.731 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -714.044850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.044850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.044850 (E_RNA) where: Base-Base interactions energy: -489.875 where: short stacking energy: -216.932 Base-Backbone interact. energy: 0.248 local terms energy: -224.417155 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -57.371 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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -681.708987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.708987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.708987 (E_RNA) where: Base-Base interactions energy: -453.403 where: short stacking energy: -214.469 Base-Backbone interact. energy: -0.909 local terms energy: -227.397276 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.137542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.137542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137542 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.310 local terms energy: -203.117448 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -564.415236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.415236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415236 (E_RNA) where: Base-Base interactions energy: -359.032 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.773 local terms energy: -204.610177 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -423.618182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.618182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.618182 (E_RNA) where: Base-Base interactions energy: -258.103 where: short stacking energy: -133.878 Base-Backbone interact. energy: -1.161 local terms energy: -164.354150 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -300.597357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.597357 (E_RNA) where: Base-Base interactions energy: -151.035 where: short stacking energy: -92.122 Base-Backbone interact. energy: -1.094 local terms energy: -148.468583 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -220.067088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.067088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.067088 (E_RNA) where: Base-Base interactions energy: -74.307 where: short stacking energy: -73.659 Base-Backbone interact. energy: 0.031 local terms energy: -145.791396 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -191.138454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.138454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.138454 (E_RNA) where: Base-Base interactions energy: -67.358 where: short stacking energy: -59.189 Base-Backbone interact. energy: 1.675 local terms energy: -125.455383 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: 10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -764.122894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.122894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.122894 (E_RNA) where: Base-Base interactions energy: -511.314 where: short stacking energy: -235.234 Base-Backbone interact. energy: -0.697 local terms energy: -252.111511 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -723.583708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.583708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.583708 (E_RNA) where: Base-Base interactions energy: -507.426 where: short stacking energy: -215.020 Base-Backbone interact. energy: -0.854 local terms energy: -215.302792 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -60.371 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -723.677252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.677252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.677252 (E_RNA) where: Base-Base interactions energy: -506.114 where: short stacking energy: -227.691 Base-Backbone interact. energy: -1.086 local terms energy: -216.477253 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -685.798531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.798531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.798531 (E_RNA) where: Base-Base interactions energy: -451.150 where: short stacking energy: -206.699 Base-Backbone interact. energy: -1.123 local terms energy: -233.525169 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -64.393 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: 355 Temperature: 1.100000 Total energy: -591.858222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.858222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858222 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.264 local terms energy: -207.574046 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -573.781142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.781142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781142 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -148.956 Base-Backbone interact. energy: -1.415 local terms energy: -196.928549 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -457.766832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.766832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.766832 (E_RNA) where: Base-Base interactions energy: -292.075 where: short stacking energy: -143.212 Base-Backbone interact. energy: -0.549 local terms energy: -165.142761 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -239.841364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.841364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.841364 (E_RNA) where: Base-Base interactions energy: -102.839 where: short stacking energy: -98.363 Base-Backbone interact. energy: -0.413 local terms energy: -136.589306 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -289.414249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.414249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.414249 (E_RNA) where: Base-Base interactions energy: -149.370 where: short stacking energy: -76.909 Base-Backbone interact. energy: -1.267 local terms energy: -138.777275 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -189.296101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.296101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.296101 (E_RNA) where: Base-Base interactions energy: -66.120 where: short stacking energy: -46.393 Base-Backbone interact. energy: 0.057 local terms energy: -123.232870 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: 4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -762.195429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.195429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.195429 (E_RNA) where: Base-Base interactions energy: -515.330 where: short stacking energy: -236.433 Base-Backbone interact. energy: -0.699 local terms energy: -246.166557 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -30.270 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -723.664406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.664406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.664406 (E_RNA) where: Base-Base interactions energy: -494.401 where: short stacking energy: -198.479 Base-Backbone interact. energy: -0.372 local terms energy: -228.891210 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -32.793 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -732.172755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.172755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.172755 (E_RNA) where: Base-Base interactions energy: -506.779 where: short stacking energy: -230.567 Base-Backbone interact. energy: -0.164 local terms energy: -225.230330 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -692.066655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.066655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.066655 (E_RNA) where: Base-Base interactions energy: -453.594 where: short stacking energy: -217.981 Base-Backbone interact. energy: -0.463 local terms energy: -238.009001 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -63.427 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -577.142199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142199 (E_RNA) where: Base-Base interactions energy: -378.417 where: short stacking energy: -166.523 Base-Backbone interact. energy: -1.119 local terms energy: -197.606185 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -589.592284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592284 (E_RNA) where: Base-Base interactions energy: -393.084 where: short stacking energy: -155.746 Base-Backbone interact. energy: 1.026 local terms energy: -197.533634 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -448.851024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.851024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.851024 (E_RNA) where: Base-Base interactions energy: -288.055 where: short stacking energy: -148.048 Base-Backbone interact. energy: -1.030 local terms energy: -159.765810 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -218.827193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.827193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.827193 (E_RNA) where: Base-Base interactions energy: -78.470 where: short stacking energy: -52.337 Base-Backbone interact. energy: -0.498 local terms energy: -139.858871 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: 4.746 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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -296.262009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.262009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.262009 (E_RNA) where: Base-Base interactions energy: -152.756 where: short stacking energy: -99.672 Base-Backbone interact. energy: 1.059 local terms energy: -144.565021 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -17.246 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -191.711899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.711899 (E_RNA) where: Base-Base interactions energy: -76.060 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.592 local terms energy: -115.059822 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: 9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -763.507100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.507100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.507100 (E_RNA) where: Base-Base interactions energy: -513.437 where: short stacking energy: -239.862 Base-Backbone interact. energy: -0.111 local terms energy: -249.959200 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -70.829 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -722.714801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.714801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.714801 (E_RNA) where: Base-Base interactions energy: -496.979 where: short stacking energy: -224.426 Base-Backbone interact. energy: 0.139 local terms energy: -225.874905 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -710.902742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.902742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.902742 (E_RNA) where: Base-Base interactions energy: -480.820 where: short stacking energy: -189.494 Base-Backbone interact. energy: -0.911 local terms energy: -229.172090 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -26.645 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: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -674.033380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.033380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.033380 (E_RNA) where: Base-Base interactions energy: -450.051 where: short stacking energy: -196.429 Base-Backbone interact. energy: 1.414 local terms energy: -225.396146 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -542.685485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.685485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.685485 (E_RNA) where: Base-Base interactions energy: -345.362 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.462 local terms energy: -196.861614 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -601.887579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887579 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -175.193 Base-Backbone interact. energy: -1.092 local terms energy: -189.001878 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -47.485 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -426.886961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.886961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.886961 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -128.559 Base-Backbone interact. energy: 1.590 local terms energy: -161.085318 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -23.332 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: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -314.998923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.998923 (E_RNA) where: Base-Base interactions energy: -164.257 where: short stacking energy: -101.281 Base-Backbone interact. energy: 0.050 local terms energy: -150.792215 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -271.051203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.051203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.051203 (E_RNA) where: Base-Base interactions energy: -128.213 where: short stacking energy: -85.231 Base-Backbone interact. energy: -1.342 local terms energy: -141.495960 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -190.825037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.825037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.825037 (E_RNA) where: Base-Base interactions energy: -87.120 where: short stacking energy: -61.677 Base-Backbone interact. energy: 2.071 local terms energy: -105.776202 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: 5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -761.562349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.562349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.562349 (E_RNA) where: Base-Base interactions energy: -511.917 where: short stacking energy: -228.963 Base-Backbone interact. energy: -0.575 local terms energy: -249.070166 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -72.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -733.747951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.747951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.747951 (E_RNA) where: Base-Base interactions energy: -509.267 where: short stacking energy: -219.156 Base-Backbone interact. energy: -0.226 local terms energy: -224.255386 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -678.216725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.216725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.216725 (E_RNA) where: Base-Base interactions energy: -460.783 where: short stacking energy: -215.785 Base-Backbone interact. energy: -1.103 local terms energy: -216.331076 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -65.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -690.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.192657 (E_RNA) where: Base-Base interactions energy: -473.373 where: short stacking energy: -191.404 Base-Backbone interact. energy: -0.823 local terms energy: -215.997085 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -617.633694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.633694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.633694 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -187.790 Base-Backbone interact. energy: -2.620 local terms energy: -199.786050 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -558.025280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025280 (E_RNA) where: Base-Base interactions energy: -350.980 where: short stacking energy: -143.746 Base-Backbone interact. energy: -2.027 local terms energy: -205.018079 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -433.237119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.237119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.237119 (E_RNA) where: Base-Base interactions energy: -266.325 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.307 local terms energy: -166.605197 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -375.442089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.442089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.442089 (E_RNA) where: Base-Base interactions energy: -226.028 where: short stacking energy: -96.280 Base-Backbone interact. energy: 1.582 local terms energy: -150.995176 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -284.301861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.301861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.301861 (E_RNA) where: Base-Base interactions energy: -137.701 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.773 local terms energy: -145.827711 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -207.941337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.941337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.941337 (E_RNA) where: Base-Base interactions energy: -84.628 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.373 local terms energy: -122.940170 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -762.234366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.234366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.234366 (E_RNA) where: Base-Base interactions energy: -527.055 where: short stacking energy: -243.490 Base-Backbone interact. energy: 1.370 local terms energy: -236.550083 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -764.092634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.092634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.092634 (E_RNA) where: Base-Base interactions energy: -524.794 where: short stacking energy: -240.056 Base-Backbone interact. energy: -0.485 local terms energy: -238.813462 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -677.926770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.926770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.926770 (E_RNA) where: Base-Base interactions energy: -452.900 where: short stacking energy: -197.773 Base-Backbone interact. energy: -0.378 local terms energy: -224.648718 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -63.059 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -685.561544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.561544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.561544 (E_RNA) where: Base-Base interactions energy: -469.105 where: short stacking energy: -189.994 Base-Backbone interact. energy: 0.444 local terms energy: -216.900396 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -580.484388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.484388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484388 (E_RNA) where: Base-Base interactions energy: -390.338 where: short stacking energy: -176.271 Base-Backbone interact. energy: 2.486 local terms energy: -192.631806 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -452.202313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.202313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.202313 (E_RNA) where: Base-Base interactions energy: -280.292 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.936 local terms energy: -170.974628 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -31.054 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -526.124877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.124877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.124877 (E_RNA) where: Base-Base interactions energy: -350.518 where: short stacking energy: -151.952 Base-Backbone interact. energy: 1.585 local terms energy: -177.191850 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -391.900936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.900936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.900936 (E_RNA) where: Base-Base interactions energy: -248.637 where: short stacking energy: -108.786 Base-Backbone interact. energy: -1.411 local terms energy: -141.853060 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -17.824 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -295.653078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.653078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.653078 (E_RNA) where: Base-Base interactions energy: -147.445 where: short stacking energy: -80.861 Base-Backbone interact. energy: -0.457 local terms energy: -147.751324 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -177.869571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.869571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.869571 (E_RNA) where: Base-Base interactions energy: -43.218 where: short stacking energy: -32.326 Base-Backbone interact. energy: -1.273 local terms energy: -133.378950 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -763.994526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.994526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.994526 (E_RNA) where: Base-Base interactions energy: -524.646 where: short stacking energy: -237.048 Base-Backbone interact. energy: -0.491 local terms energy: -238.858113 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -734.270186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.270186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.270186 (E_RNA) where: Base-Base interactions energy: -501.750 where: short stacking energy: -231.710 Base-Backbone interact. energy: -0.618 local terms energy: -231.902048 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -714.731271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.731271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.731271 (E_RNA) where: Base-Base interactions energy: -492.593 where: short stacking energy: -202.387 Base-Backbone interact. energy: -1.302 local terms energy: -220.835863 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -673.863833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.863833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.863833 (E_RNA) where: Base-Base interactions energy: -451.208 where: short stacking energy: -209.543 Base-Backbone interact. energy: -1.864 local terms energy: -220.791505 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -64.635 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -581.334029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334029 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.506 local terms energy: -193.843072 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -28.520 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -448.933202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.933202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.933202 (E_RNA) where: Base-Base interactions energy: -277.643 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.696 local terms energy: -170.594650 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -28.095 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -518.096195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.096195 (E_RNA) where: Base-Base interactions energy: -322.352 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.420 local terms energy: -195.324800 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -370.880807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.880807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.880807 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -106.881 Base-Backbone interact. energy: 1.097 local terms energy: -140.475207 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -319.003382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.003382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.003382 (E_RNA) where: Base-Base interactions energy: -167.347 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.414 local terms energy: -151.242320 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -187.462713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.462713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.462713 (E_RNA) where: Base-Base interactions energy: -62.226 where: short stacking energy: -54.893 Base-Backbone interact. energy: 2.039 local terms energy: -127.275593 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -756.915685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.915685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.915685 (E_RNA) where: Base-Base interactions energy: -524.776 where: short stacking energy: -236.197 Base-Backbone interact. energy: 0.592 local terms energy: -232.731251 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -70.944 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -720.558296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.558296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.558296 (E_RNA) where: Base-Base interactions energy: -491.988 where: short stacking energy: -191.863 Base-Backbone interact. energy: -2.134 local terms energy: -226.436624 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -52.053 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -712.430146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.430146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.430146 (E_RNA) where: Base-Base interactions energy: -490.472 where: short stacking energy: -222.516 Base-Backbone interact. energy: -0.563 local terms energy: -221.394977 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -30.137 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -676.955907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.955907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.955907 (E_RNA) where: Base-Base interactions energy: -452.453 where: short stacking energy: -199.998 Base-Backbone interact. energy: -1.055 local terms energy: -223.447769 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -596.663585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663585 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -190.945 Base-Backbone interact. energy: -1.919 local terms energy: -182.921623 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -45.291 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: 361 Temperature: 1.150000 Total energy: -556.743210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743210 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.984 local terms energy: -174.167570 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -452.981727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.981727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.981727 (E_RNA) where: Base-Base interactions energy: -282.655 where: short stacking energy: -143.275 Base-Backbone interact. energy: 3.211 local terms energy: -173.538280 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -377.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.198905 (E_RNA) where: Base-Base interactions energy: -222.611 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.527 local terms energy: -154.060646 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -331.490148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.490148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.490148 (E_RNA) where: Base-Base interactions energy: -180.520 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.562 local terms energy: -150.408013 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -200.030783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.030783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.030783 (E_RNA) where: Base-Base interactions energy: -73.804 where: short stacking energy: -44.712 Base-Backbone interact. energy: -0.537 local terms energy: -125.690213 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: 10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -777.918108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.918108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.918108 (E_RNA) where: Base-Base interactions energy: -524.714 where: short stacking energy: -247.430 Base-Backbone interact. energy: -0.305 local terms energy: -252.899746 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -76.052 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -721.151141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.151141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.151141 (E_RNA) where: Base-Base interactions energy: -496.311 where: short stacking energy: -199.971 Base-Backbone interact. energy: 0.662 local terms energy: -225.502957 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -60.400 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: 362 Temperature: 1.000000 Total energy: -708.975817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.975817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.975817 (E_RNA) where: Base-Base interactions energy: -492.971 where: short stacking energy: -210.681 Base-Backbone interact. energy: 0.171 local terms energy: -216.175785 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -679.742790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.742790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.742790 (E_RNA) where: Base-Base interactions energy: -450.003 where: short stacking energy: -202.855 Base-Backbone interact. energy: -0.552 local terms energy: -229.187875 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -32.455 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -602.739646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739646 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.492 local terms energy: -197.206728 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -43.653 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -576.813732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.813732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813732 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.450 local terms energy: -206.416950 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -412.151757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.151757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.151757 (E_RNA) where: Base-Base interactions energy: -260.110 where: short stacking energy: -123.568 Base-Backbone interact. energy: -0.473 local terms energy: -151.568188 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -395.938396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.938396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.938396 (E_RNA) where: Base-Base interactions energy: -243.417 where: short stacking energy: -114.088 Base-Backbone interact. energy: 0.804 local terms energy: -153.325335 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -21.453 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -308.736764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.736764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.736764 (E_RNA) where: Base-Base interactions energy: -175.339 where: short stacking energy: -93.131 Base-Backbone interact. energy: 2.414 local terms energy: -135.811685 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -207.426572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.426572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.426572 (E_RNA) where: Base-Base interactions energy: -76.802 where: short stacking energy: -53.522 Base-Backbone interact. energy: -0.333 local terms energy: -130.290862 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: 3.533 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -773.634477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.634477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.634477 (E_RNA) where: Base-Base interactions energy: -524.278 where: short stacking energy: -247.809 Base-Backbone interact. energy: -0.323 local terms energy: -249.033145 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -733.537606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.537606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.537606 (E_RNA) where: Base-Base interactions energy: -494.917 where: short stacking energy: -218.284 Base-Backbone interact. energy: -1.670 local terms energy: -236.950441 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -697.050748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.050748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.050748 (E_RNA) where: Base-Base interactions energy: -485.506 where: short stacking energy: -187.622 Base-Backbone interact. energy: -3.641 local terms energy: -207.903696 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -676.921599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.921599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.921599 (E_RNA) where: Base-Base interactions energy: -463.623 where: short stacking energy: -209.094 Base-Backbone interact. energy: -0.557 local terms energy: -212.741682 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -622.772760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.772760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.772760 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -169.973 Base-Backbone interact. energy: 0.625 local terms energy: -195.731470 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -546.673367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673367 (E_RNA) where: Base-Base interactions energy: -363.593 where: short stacking energy: -148.441 Base-Backbone interact. energy: -1.657 local terms energy: -181.423357 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -446.824023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.824023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.824023 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -135.738 Base-Backbone interact. energy: -2.407 local terms energy: -167.442367 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -421.556795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.556795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.556795 (E_RNA) where: Base-Base interactions energy: -247.070 where: short stacking energy: -108.571 Base-Backbone interact. energy: -1.115 local terms energy: -173.372134 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -24.306 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -322.944363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.944363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.944363 (E_RNA) where: Base-Base interactions energy: -188.999 where: short stacking energy: -94.257 Base-Backbone interact. energy: -3.064 local terms energy: -130.881888 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -187.053491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.053491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.053491 (E_RNA) where: Base-Base interactions energy: -59.797 where: short stacking energy: -54.042 Base-Backbone interact. energy: 0.497 local terms energy: -127.753523 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -761.030742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.030742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.030742 (E_RNA) where: Base-Base interactions energy: -515.106 where: short stacking energy: -237.029 Base-Backbone interact. energy: -1.397 local terms energy: -244.528036 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -76.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -719.049229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.049229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.049229 (E_RNA) where: Base-Base interactions energy: -501.597 where: short stacking energy: -211.913 Base-Backbone interact. energy: -1.028 local terms energy: -216.424154 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -55.057 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -713.849962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.849962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.849962 (E_RNA) where: Base-Base interactions energy: -484.662 where: short stacking energy: -198.202 Base-Backbone interact. energy: -0.975 local terms energy: -228.213189 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -661.308348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.308348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.308348 (E_RNA) where: Base-Base interactions energy: -455.778 where: short stacking energy: -203.607 Base-Backbone interact. energy: 0.239 local terms energy: -205.769290 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -54.199 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -550.099450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099450 (E_RNA) where: Base-Base interactions energy: -346.156 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.636 local terms energy: -203.307561 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -612.714336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.714336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.714336 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -178.266 Base-Backbone interact. energy: -1.497 local terms energy: -203.115695 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -426.362526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.362526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.362526 (E_RNA) where: Base-Base interactions energy: -257.421 where: short stacking energy: -121.760 Base-Backbone interact. energy: -1.176 local terms energy: -167.765434 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -29.910 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -406.289990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.289990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.289990 (E_RNA) where: Base-Base interactions energy: -251.228 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.689 local terms energy: -154.373007 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -305.035691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.035691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.035691 (E_RNA) where: Base-Base interactions energy: -167.126 where: short stacking energy: -95.695 Base-Backbone interact. energy: 0.144 local terms energy: -138.052996 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -7.280 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -202.135522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.135522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.135522 (E_RNA) where: Base-Base interactions energy: -63.263 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.581 local terms energy: -138.291335 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -765.866456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.866456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.866456 (E_RNA) where: Base-Base interactions energy: -522.353 where: short stacking energy: -258.488 Base-Backbone interact. energy: -1.357 local terms energy: -242.155925 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -81.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -704.498094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.498094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.498094 (E_RNA) where: Base-Base interactions energy: -483.343 where: short stacking energy: -188.543 Base-Backbone interact. energy: -0.296 local terms energy: -220.858810 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -57.826 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: 365 Temperature: 1.000000 Total energy: -708.283101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.283101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.283101 (E_RNA) where: Base-Base interactions energy: -493.740 where: short stacking energy: -198.401 Base-Backbone interact. energy: -0.588 local terms energy: -213.954956 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -691.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.097812 (E_RNA) where: Base-Base interactions energy: -466.278 where: short stacking energy: -205.109 Base-Backbone interact. energy: -0.825 local terms energy: -223.995234 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -60.467 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -559.461725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.461725 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.344 local terms energy: -186.603674 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -591.778736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778736 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.524 local terms energy: -193.090741 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -429.164638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.164638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.164638 (E_RNA) where: Base-Base interactions energy: -267.338 where: short stacking energy: -134.559 Base-Backbone interact. energy: 5.938 local terms energy: -167.764615 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -23.420 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -422.578410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.578410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.578410 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.688 local terms energy: -162.998537 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -15.815 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -303.245663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.245663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.245663 (E_RNA) where: Base-Base interactions energy: -155.071 where: short stacking energy: -72.743 Base-Backbone interact. energy: 0.054 local terms energy: -148.228100 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -196.885317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.885317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.885317 (E_RNA) where: Base-Base interactions energy: -80.663 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.008 local terms energy: -116.214588 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: 10.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -769.445631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.445631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.445631 (E_RNA) where: Base-Base interactions energy: -514.089 where: short stacking energy: -238.595 Base-Backbone interact. energy: -0.056 local terms energy: -255.300798 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -719.590546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.590546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.590546 (E_RNA) where: Base-Base interactions energy: -490.091 where: short stacking energy: -217.007 Base-Backbone interact. energy: 0.707 local terms energy: -230.207053 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -30.801 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -720.178220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.178220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.178220 (E_RNA) where: Base-Base interactions energy: -492.380 where: short stacking energy: -223.648 Base-Backbone interact. energy: -0.629 local terms energy: -227.168675 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -63.885 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: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -665.613552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.613552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.613552 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -188.962 Base-Backbone interact. energy: -0.321 local terms energy: -221.144606 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -65.635 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -603.964210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.964210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964210 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.662 local terms energy: -198.460329 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -538.773389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.773389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.773389 (E_RNA) where: Base-Base interactions energy: -351.510 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.268 local terms energy: -186.995442 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -41.500 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: 366 Temperature: 1.200000 Total energy: -423.896637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.896637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.896637 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.540 local terms energy: -161.525576 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -420.873690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.873690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.873690 (E_RNA) where: Base-Base interactions energy: -252.684 where: short stacking energy: -115.814 Base-Backbone interact. energy: -0.145 local terms energy: -168.044733 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -295.877324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.877324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.877324 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -103.930 Base-Backbone interact. energy: 3.038 local terms energy: -124.164365 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -190.747417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.747417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.747417 (E_RNA) where: Base-Base interactions energy: -69.116 where: short stacking energy: -64.761 Base-Backbone interact. energy: -1.445 local terms energy: -120.186197 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: 1.997 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -764.412236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.412236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.412236 (E_RNA) where: Base-Base interactions energy: -528.828 where: short stacking energy: -243.250 Base-Backbone interact. energy: -0.430 local terms energy: -235.154571 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -705.225856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.225856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.225856 (E_RNA) where: Base-Base interactions energy: -481.385 where: short stacking energy: -199.258 Base-Backbone interact. energy: -1.841 local terms energy: -221.999680 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.785 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -712.008996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.008996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.008996 (E_RNA) where: Base-Base interactions energy: -487.522 where: short stacking energy: -215.655 Base-Backbone interact. energy: -0.645 local terms energy: -223.841914 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -649.801743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.801743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.801743 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -194.556 Base-Backbone interact. energy: -0.701 local terms energy: -227.223692 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -35.221 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: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -609.353728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.353728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.353728 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.662 local terms energy: -184.759920 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -42.185 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -553.343741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343741 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.951 local terms energy: -178.490586 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -426.114230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.114230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.114230 (E_RNA) where: Base-Base interactions energy: -270.871 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.503 local terms energy: -154.741127 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -438.836058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.836058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.836058 (E_RNA) where: Base-Base interactions energy: -273.138 where: short stacking energy: -135.897 Base-Backbone interact. energy: 0.239 local terms energy: -165.936775 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -303.042001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.042001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.042001 (E_RNA) where: Base-Base interactions energy: -147.046 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.354 local terms energy: -155.641930 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -196.655863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.655863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.655863 (E_RNA) where: Base-Base interactions energy: -79.196 where: short stacking energy: -50.726 Base-Backbone interact. energy: 1.088 local terms energy: -118.547389 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -17.408 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -765.394203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.394203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.394203 (E_RNA) where: Base-Base interactions energy: -525.326 where: short stacking energy: -235.049 Base-Backbone interact. energy: -0.052 local terms energy: -240.016182 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -701.766505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.766505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.766505 (E_RNA) where: Base-Base interactions energy: -488.503 where: short stacking energy: -196.701 Base-Backbone interact. energy: -2.226 local terms energy: -211.038148 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.917 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -714.860242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.860242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.860242 (E_RNA) where: Base-Base interactions energy: -482.628 where: short stacking energy: -211.433 Base-Backbone interact. energy: 0.554 local terms energy: -232.786520 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -646.976309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.976309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.976309 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -202.662 Base-Backbone interact. energy: 2.008 local terms energy: -222.422813 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -58.848 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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -617.888322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.888322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.888322 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -177.656 Base-Backbone interact. energy: 0.031 local terms energy: -184.611551 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -45.146 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -568.652409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.652409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652409 (E_RNA) where: Base-Base interactions energy: -364.454 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.798 local terms energy: -203.400359 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -446.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.142184 (E_RNA) where: Base-Base interactions energy: -270.210 where: short stacking energy: -136.847 Base-Backbone interact. energy: -1.986 local terms energy: -173.945852 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -28.756 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -435.491092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.491092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.491092 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -125.451 Base-Backbone interact. energy: 0.711 local terms energy: -171.640370 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -31.253 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -310.325798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.325798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.325798 (E_RNA) where: Base-Base interactions energy: -175.597 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.254 local terms energy: -134.474465 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -24.348 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -188.171629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171629 (E_RNA) where: Base-Base interactions energy: -69.360 where: short stacking energy: -51.224 Base-Backbone interact. energy: 1.760 local terms energy: -120.571939 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -750.955115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.955115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.955115 (E_RNA) where: Base-Base interactions energy: -501.738 where: short stacking energy: -219.832 Base-Backbone interact. energy: -1.010 local terms energy: -248.207423 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -724.160264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.160264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.160264 (E_RNA) where: Base-Base interactions energy: -491.425 where: short stacking energy: -199.546 Base-Backbone interact. energy: -0.024 local terms energy: -232.712088 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -59.606 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -725.254596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.254596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.254596 (E_RNA) where: Base-Base interactions energy: -500.166 where: short stacking energy: -213.090 Base-Backbone interact. energy: -1.083 local terms energy: -224.005098 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -610.882134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882134 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -177.262 Base-Backbone interact. energy: -1.193 local terms energy: -206.191962 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -617.812542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.812542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.812542 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -173.415 Base-Backbone interact. energy: 0.030 local terms energy: -213.756880 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -47.902 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -575.938962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938962 (E_RNA) where: Base-Base interactions energy: -389.677 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.421 local terms energy: -185.840517 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -418.465379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.465379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.465379 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -117.491 Base-Backbone interact. energy: -1.117 local terms energy: -155.722883 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -17.592 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -405.611652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.611652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.611652 (E_RNA) where: Base-Base interactions energy: -240.916 where: short stacking energy: -117.749 Base-Backbone interact. energy: 1.298 local terms energy: -165.993692 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -307.157490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.157490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.157490 (E_RNA) where: Base-Base interactions energy: -178.726 where: short stacking energy: -101.350 Base-Backbone interact. energy: 0.145 local terms energy: -128.576962 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -194.883836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.883836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.883836 (E_RNA) where: Base-Base interactions energy: -65.939 where: short stacking energy: -58.557 Base-Backbone interact. energy: 0.594 local terms energy: -129.538306 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: 14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -769.704579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.704579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.704579 (E_RNA) where: Base-Base interactions energy: -524.028 where: short stacking energy: -244.444 Base-Backbone interact. energy: -0.373 local terms energy: -245.303271 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -36.830 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -726.801264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.801264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.801264 (E_RNA) where: Base-Base interactions energy: -484.873 where: short stacking energy: -219.621 Base-Backbone interact. energy: -2.635 local terms energy: -239.292865 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -63.985 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -714.362155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.362155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.362155 (E_RNA) where: Base-Base interactions energy: -488.815 where: short stacking energy: -205.187 Base-Backbone interact. energy: -0.554 local terms energy: -224.993140 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -639.552539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.552539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.552539 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -198.849 Base-Backbone interact. energy: -1.039 local terms energy: -207.126823 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -614.047341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.047341 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.648 local terms energy: -218.166487 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -55.905 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: 370 Temperature: 1.150000 Total energy: -590.948176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948176 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -182.988 Base-Backbone interact. energy: -0.886 local terms energy: -199.820367 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -438.723351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.723351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.723351 (E_RNA) where: Base-Base interactions energy: -269.814 where: short stacking energy: -127.299 Base-Backbone interact. energy: -1.303 local terms energy: -167.606124 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -26.014 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -384.820045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.820045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.820045 (E_RNA) where: Base-Base interactions energy: -228.382 where: short stacking energy: -111.154 Base-Backbone interact. energy: 0.430 local terms energy: -156.868450 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -322.463954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.463954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.463954 (E_RNA) where: Base-Base interactions energy: -170.311 where: short stacking energy: -90.279 Base-Backbone interact. energy: 0.179 local terms energy: -152.331521 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -9.243 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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -205.376854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.376854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.376854 (E_RNA) where: Base-Base interactions energy: -90.634 where: short stacking energy: -65.730 Base-Backbone interact. energy: -0.478 local terms energy: -114.264941 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: 9.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -751.885029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.885029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.885029 (E_RNA) where: Base-Base interactions energy: -509.559 where: short stacking energy: -225.986 Base-Backbone interact. energy: -0.417 local terms energy: -241.909214 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -67.677 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -745.920523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.920523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.920523 (E_RNA) where: Base-Base interactions energy: -509.677 where: short stacking energy: -237.463 Base-Backbone interact. energy: -0.794 local terms energy: -235.449822 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -69.212 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -718.960496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.960496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.960496 (E_RNA) where: Base-Base interactions energy: -484.943 where: short stacking energy: -213.306 Base-Backbone interact. energy: -0.552 local terms energy: -233.465213 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -68.332 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -619.705888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.705888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.705888 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -195.562 Base-Backbone interact. energy: 0.721 local terms energy: -222.973836 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -36.233 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: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -599.799794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799794 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -185.771 Base-Backbone interact. energy: -0.409 local terms energy: -189.285676 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -20.276 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: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -611.612617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.612617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.612617 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -197.763 Base-Backbone interact. energy: 0.199 local terms energy: -204.151844 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -409.770734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.770734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.770734 (E_RNA) where: Base-Base interactions energy: -253.656 where: short stacking energy: -125.817 Base-Backbone interact. energy: -0.751 local terms energy: -155.363628 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -375.625603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.625603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.625603 (E_RNA) where: Base-Base interactions energy: -230.946 where: short stacking energy: -105.904 Base-Backbone interact. energy: 2.269 local terms energy: -146.948130 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -317.488321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.488321 (E_RNA) where: Base-Base interactions energy: -169.412 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.271 local terms energy: -147.804683 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -8.610 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: 371 Temperature: 1.350000 Total energy: -197.698822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.698822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.698822 (E_RNA) where: Base-Base interactions energy: -71.365 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.959 local terms energy: -125.374266 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: 9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -751.118743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.118743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.118743 (E_RNA) where: Base-Base interactions energy: -520.369 where: short stacking energy: -219.438 Base-Backbone interact. energy: -1.455 local terms energy: -229.294652 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -746.426807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.426807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.426807 (E_RNA) where: Base-Base interactions energy: -505.240 where: short stacking energy: -230.221 Base-Backbone interact. energy: -0.632 local terms energy: -240.554540 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -700.816414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.816414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.816414 (E_RNA) where: Base-Base interactions energy: -500.088 where: short stacking energy: -213.179 Base-Backbone interact. energy: 0.705 local terms energy: -201.432947 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -62.331 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -628.521928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.521928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.521928 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -204.435 Base-Backbone interact. energy: -0.479 local terms energy: -206.997143 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -622.328129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.328129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.328129 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -184.968 Base-Backbone interact. energy: 0.648 local terms energy: -197.749913 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -587.041552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041552 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -183.133 Base-Backbone interact. energy: 5.612 local terms energy: -188.825467 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -417.500220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.500220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.500220 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.763 local terms energy: -168.086051 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -367.161339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.161339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.161339 (E_RNA) where: Base-Base interactions energy: -221.489 where: short stacking energy: -94.949 Base-Backbone interact. energy: 0.591 local terms energy: -146.262821 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -315.024214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.024214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.024214 (E_RNA) where: Base-Base interactions energy: -171.929 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.767 local terms energy: -142.328093 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -215.300001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.300001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.300001 (E_RNA) where: Base-Base interactions energy: -88.251 where: short stacking energy: -67.451 Base-Backbone interact. energy: -0.862 local terms energy: -126.186619 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: 9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -743.727688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.727688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.727688 (E_RNA) where: Base-Base interactions energy: -509.043 where: short stacking energy: -212.590 Base-Backbone interact. energy: -1.161 local terms energy: -233.523559 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -32.349 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -746.379322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.379322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.379322 (E_RNA) where: Base-Base interactions energy: -515.911 where: short stacking energy: -220.976 Base-Backbone interact. energy: -0.200 local terms energy: -230.267648 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -706.761288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.761288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.761288 (E_RNA) where: Base-Base interactions energy: -486.729 where: short stacking energy: -197.009 Base-Backbone interact. energy: -0.927 local terms energy: -219.105382 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -60.741 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: 373 Temperature: 1.050000 Total energy: -684.205618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.205618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.205618 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -207.167 Base-Backbone interact. energy: -0.289 local terms energy: -230.380525 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -55.221 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -585.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.856856 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -179.422 Base-Backbone interact. energy: -1.169 local terms energy: -183.901995 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -602.960261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.960261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960261 (E_RNA) where: Base-Base interactions energy: -401.348 where: short stacking energy: -173.419 Base-Backbone interact. energy: 0.356 local terms energy: -201.968182 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -416.960020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.960020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.960020 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -110.479 Base-Backbone interact. energy: 1.725 local terms energy: -168.058534 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -343.061943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.061943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.061943 (E_RNA) where: Base-Base interactions energy: -199.359 where: short stacking energy: -87.383 Base-Backbone interact. energy: -1.162 local terms energy: -142.540457 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -3.454 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -360.718297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.718297 (E_RNA) where: Base-Base interactions energy: -217.789 where: short stacking energy: -106.417 Base-Backbone interact. energy: 0.750 local terms energy: -143.679236 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -214.805490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.805490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.805490 (E_RNA) where: Base-Base interactions energy: -72.756 where: short stacking energy: -45.363 Base-Backbone interact. energy: -1.286 local terms energy: -140.763617 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: 1.007 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: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -761.126789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.126789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.126789 (E_RNA) where: Base-Base interactions energy: -516.360 where: short stacking energy: -238.727 Base-Backbone interact. energy: -0.176 local terms energy: -244.591087 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -73.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -724.531861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.531861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.531861 (E_RNA) where: Base-Base interactions energy: -494.513 where: short stacking energy: -213.096 Base-Backbone interact. energy: -0.167 local terms energy: -229.852307 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -62.181 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: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -702.163886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.163886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.163886 (E_RNA) where: Base-Base interactions energy: -459.976 where: short stacking energy: -213.980 Base-Backbone interact. energy: -0.325 local terms energy: -241.862824 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -65.754 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -688.673873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.673873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.673873 (E_RNA) where: Base-Base interactions energy: -477.397 where: short stacking energy: -203.715 Base-Backbone interact. energy: -0.486 local terms energy: -210.791532 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -63.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -613.620654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620654 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -194.315 Base-Backbone interact. energy: -0.347 local terms energy: -197.409870 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -53.185 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -565.859644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859644 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -179.587 Base-Backbone interact. energy: -1.230 local terms energy: -180.959852 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -351.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.511712 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -105.217 Base-Backbone interact. energy: 0.957 local terms energy: -145.331861 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -12.239 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -403.788993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.788993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.788993 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -130.371 Base-Backbone interact. energy: 0.667 local terms energy: -142.193619 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -351.269165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.269165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269165 (E_RNA) where: Base-Base interactions energy: -216.252 where: short stacking energy: -100.961 Base-Backbone interact. energy: 5.852 local terms energy: -140.869277 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -189.196992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.196992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.196992 (E_RNA) where: Base-Base interactions energy: -55.256 where: short stacking energy: -44.818 Base-Backbone interact. energy: 0.288 local terms energy: -134.228859 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: 7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -756.215166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.215166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.215166 (E_RNA) where: Base-Base interactions energy: -512.863 where: short stacking energy: -235.196 Base-Backbone interact. energy: -0.540 local terms energy: -242.811532 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -72.738 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -726.794276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.794276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.794276 (E_RNA) where: Base-Base interactions energy: -491.646 where: short stacking energy: -232.339 Base-Backbone interact. energy: -1.528 local terms energy: -233.620182 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -35.664 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -735.510854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.510854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.510854 (E_RNA) where: Base-Base interactions energy: -499.845 where: short stacking energy: -213.829 Base-Backbone interact. energy: -0.290 local terms energy: -235.375769 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -692.698366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.698366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.698366 (E_RNA) where: Base-Base interactions energy: -467.033 where: short stacking energy: -192.856 Base-Backbone interact. energy: -1.055 local terms energy: -224.610592 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -61.292 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -602.426942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.426942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.426942 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -165.308 Base-Backbone interact. energy: 0.193 local terms energy: -197.186525 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -47.329 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -585.588091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.588091 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -184.099 Base-Backbone interact. energy: 1.427 local terms energy: -194.155387 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -371.197978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.197978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.197978 (E_RNA) where: Base-Base interactions energy: -207.790 where: short stacking energy: -122.647 Base-Backbone interact. energy: -0.215 local terms energy: -163.193172 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -411.096110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.096110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.096110 (E_RNA) where: Base-Base interactions energy: -252.623 where: short stacking energy: -111.303 Base-Backbone interact. energy: 0.476 local terms energy: -158.949240 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -311.055850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.055850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.055850 (E_RNA) where: Base-Base interactions energy: -171.025 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.026 local terms energy: -140.004787 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -188.927465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.927465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.927465 (E_RNA) where: Base-Base interactions energy: -69.887 where: short stacking energy: -55.735 Base-Backbone interact. energy: 2.066 local terms energy: -121.106829 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -756.698587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.698587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.698587 (E_RNA) where: Base-Base interactions energy: -510.631 where: short stacking energy: -247.650 Base-Backbone interact. energy: 0.318 local terms energy: -246.385109 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -77.891 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: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -725.424713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.424713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.424713 (E_RNA) where: Base-Base interactions energy: -474.428 where: short stacking energy: -224.462 Base-Backbone interact. energy: -0.451 local terms energy: -250.545413 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -700.742919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.742919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.742919 (E_RNA) where: Base-Base interactions energy: -481.593 where: short stacking energy: -221.200 Base-Backbone interact. energy: -0.929 local terms energy: -218.221617 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -59.135 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -675.127173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.127173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.127173 (E_RNA) where: Base-Base interactions energy: -476.600 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.119 local terms energy: -198.408519 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -612.860520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.860520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.860520 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -192.716 Base-Backbone interact. energy: 0.098 local terms energy: -214.459084 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -60.676 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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -577.480351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480351 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.465 local terms energy: -185.480728 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -434.999575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.999575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999575 (E_RNA) where: Base-Base interactions energy: -259.715 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.868 local terms energy: -174.416139 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -23.791 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -321.103633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.103633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.103633 (E_RNA) where: Base-Base interactions energy: -184.738 where: short stacking energy: -90.250 Base-Backbone interact. energy: 0.045 local terms energy: -136.410826 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -18.735 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: 376 Temperature: 1.300000 Total energy: -250.626830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.626830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.626830 (E_RNA) where: Base-Base interactions energy: -154.646 where: short stacking energy: -76.703 Base-Backbone interact. energy: 0.661 local terms energy: -96.641337 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: 5.716 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -242.732546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.732546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.732546 (E_RNA) where: Base-Base interactions energy: -115.303 where: short stacking energy: -63.776 Base-Backbone interact. energy: -0.620 local terms energy: -126.809663 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -763.842099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.842099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.842099 (E_RNA) where: Base-Base interactions energy: -516.658 where: short stacking energy: -243.005 Base-Backbone interact. energy: -0.252 local terms energy: -246.932237 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -710.320004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.320004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.320004 (E_RNA) where: Base-Base interactions energy: -480.950 where: short stacking energy: -228.003 Base-Backbone interact. energy: -0.345 local terms energy: -229.024837 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -694.977338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.977338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.977338 (E_RNA) where: Base-Base interactions energy: -476.536 where: short stacking energy: -205.738 Base-Backbone interact. energy: -1.050 local terms energy: -217.391282 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -680.688127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.688127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.688127 (E_RNA) where: Base-Base interactions energy: -480.491 where: short stacking energy: -180.731 Base-Backbone interact. energy: 2.044 local terms energy: -202.240979 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.582 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: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -623.663246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.663246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.663246 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.505 local terms energy: -204.362748 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -581.426488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426488 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -174.736 Base-Backbone interact. energy: -1.413 local terms energy: -190.940997 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -27.469 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: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -411.580864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.580864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.580864 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -128.703 Base-Backbone interact. energy: -0.422 local terms energy: -166.470392 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -26.658 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -360.435815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.435815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.435815 (E_RNA) where: Base-Base interactions energy: -203.454 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.396 local terms energy: -156.585536 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -211.298921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.298921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.298921 (E_RNA) where: Base-Base interactions energy: -99.851 where: short stacking energy: -71.561 Base-Backbone interact. energy: -1.054 local terms energy: -110.394400 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: 2.009 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: 377 Temperature: 1.350000 Total energy: -207.517607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.517607 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -63.540 Base-Backbone interact. energy: -1.084 local terms energy: -139.856654 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -776.206237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.206237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.206237 (E_RNA) where: Base-Base interactions energy: -524.617 where: short stacking energy: -249.894 Base-Backbone interact. energy: -0.860 local terms energy: -250.729091 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -74.816 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -718.936353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.936353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.936353 (E_RNA) where: Base-Base interactions energy: -496.685 where: short stacking energy: -225.443 Base-Backbone interact. energy: -1.010 local terms energy: -221.240955 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -58.413 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -733.708418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.708418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.708418 (E_RNA) where: Base-Base interactions energy: -510.865 where: short stacking energy: -213.832 Base-Backbone interact. energy: -1.121 local terms energy: -221.722587 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -62.478 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -699.895863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.895863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.895863 (E_RNA) where: Base-Base interactions energy: -480.087 where: short stacking energy: -213.438 Base-Backbone interact. energy: -1.231 local terms energy: -218.577870 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -61.842 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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -593.946882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.946882 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -200.655 Base-Backbone interact. energy: 4.883 local terms energy: -211.811569 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -568.482642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.482642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482642 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.869 local terms energy: -195.341368 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -407.518188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.518188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.518188 (E_RNA) where: Base-Base interactions energy: -251.864 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.385 local terms energy: -155.268549 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -20.711 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -364.029841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.029841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.029841 (E_RNA) where: Base-Base interactions energy: -200.154 where: short stacking energy: -100.461 Base-Backbone interact. energy: 2.687 local terms energy: -166.563354 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -212.296161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.296161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.296161 (E_RNA) where: Base-Base interactions energy: -81.058 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.810 local terms energy: -130.428255 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -7.868 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: 378 Temperature: 1.350000 Total energy: -176.704662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.704662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.704662 (E_RNA) where: Base-Base interactions energy: -48.578 where: short stacking energy: -46.851 Base-Backbone interact. energy: 0.981 local terms energy: -129.108494 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: 4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -767.760908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.760908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.760908 (E_RNA) where: Base-Base interactions energy: -516.277 where: short stacking energy: -233.195 Base-Backbone interact. energy: -0.840 local terms energy: -250.644486 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -72.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -721.373169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.373169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.373169 (E_RNA) where: Base-Base interactions energy: -495.862 where: short stacking energy: -214.467 Base-Backbone interact. energy: -0.556 local terms energy: -224.954888 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -66.926 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -694.398585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.398585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.398585 (E_RNA) where: Base-Base interactions energy: -467.534 where: short stacking energy: -219.358 Base-Backbone interact. energy: 4.040 local terms energy: -230.905116 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -60.115 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -683.282085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.282085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.282085 (E_RNA) where: Base-Base interactions energy: -461.572 where: short stacking energy: -204.236 Base-Backbone interact. energy: -1.559 local terms energy: -220.151554 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -57.820 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -580.953063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953063 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.644 local terms energy: -192.758894 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -42.095 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: 379 Temperature: 1.150000 Total energy: -592.796583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.796583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796583 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -180.723 Base-Backbone interact. energy: -0.488 local terms energy: -200.430224 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -451.403803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.403803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.403803 (E_RNA) where: Base-Base interactions energy: -282.087 where: short stacking energy: -142.762 Base-Backbone interact. energy: 0.950 local terms energy: -170.266878 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -351.138316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.138316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.138316 (E_RNA) where: Base-Base interactions energy: -199.936 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.386 local terms energy: -150.816197 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -209.662197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.662197 (E_RNA) where: Base-Base interactions energy: -71.566 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.235 local terms energy: -137.860783 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -1.613 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: 379 Temperature: 1.350000 Total energy: -184.141316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.141316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.141316 (E_RNA) where: Base-Base interactions energy: -64.237 where: short stacking energy: -44.018 Base-Backbone interact. energy: -1.344 local terms energy: -118.560953 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: 15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -764.698008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.698008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.698008 (E_RNA) where: Base-Base interactions energy: -517.274 where: short stacking energy: -244.231 Base-Backbone interact. energy: -0.979 local terms energy: -246.444707 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -726.587451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.587451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.587451 (E_RNA) where: Base-Base interactions energy: -493.204 where: short stacking energy: -219.377 Base-Backbone interact. energy: -0.108 local terms energy: -233.275162 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -33.915 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: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -718.595023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.595023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.595023 (E_RNA) where: Base-Base interactions energy: -483.989 where: short stacking energy: -202.630 Base-Backbone interact. energy: -1.623 local terms energy: -232.983709 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -682.636224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.636224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.636224 (E_RNA) where: Base-Base interactions energy: -449.609 where: short stacking energy: -203.876 Base-Backbone interact. energy: -0.756 local terms energy: -232.270467 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -60.145 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: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -658.443118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.443118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.443118 (E_RNA) where: Base-Base interactions energy: -448.026 where: short stacking energy: -199.714 Base-Backbone interact. energy: -0.038 local terms energy: -210.378837 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -576.859768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859768 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.285 local terms energy: -184.883634 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -433.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.504374 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -113.802 Base-Backbone interact. energy: -1.767 local terms energy: -159.731152 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -330.096406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.096406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.096406 (E_RNA) where: Base-Base interactions energy: -175.099 where: short stacking energy: -97.878 Base-Backbone interact. energy: -0.208 local terms energy: -154.788925 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -236.257892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.257892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.257892 (E_RNA) where: Base-Base interactions energy: -107.873 where: short stacking energy: -75.767 Base-Backbone interact. energy: -0.906 local terms energy: -127.479170 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: 3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -182.175361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.175361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.175361 (E_RNA) where: Base-Base interactions energy: -66.250 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.977 local terms energy: -114.948606 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: 8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -768.463703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.463703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.463703 (E_RNA) where: Base-Base interactions energy: -513.447 where: short stacking energy: -238.283 Base-Backbone interact. energy: -0.152 local terms energy: -254.864465 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -75.924 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -723.390570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.390570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.390570 (E_RNA) where: Base-Base interactions energy: -500.424 where: short stacking energy: -215.461 Base-Backbone interact. energy: -0.577 local terms energy: -222.389665 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -712.673663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.673663 (E_RNA) where: Base-Base interactions energy: -497.810 where: short stacking energy: -215.409 Base-Backbone interact. energy: 1.393 local terms energy: -216.256862 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -694.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.574485 (E_RNA) where: Base-Base interactions energy: -467.815 where: short stacking energy: -209.146 Base-Backbone interact. energy: -0.126 local terms energy: -226.632923 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -29.756 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: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -663.960084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.960084 (E_RNA) where: Base-Base interactions energy: -446.567 where: short stacking energy: -206.851 Base-Backbone interact. energy: 1.396 local terms energy: -218.788827 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -533.168487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168487 (E_RNA) where: Base-Base interactions energy: -358.028 where: short stacking energy: -151.371 Base-Backbone interact. energy: 3.262 local terms energy: -178.402323 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -427.766515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.766515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.766515 (E_RNA) where: Base-Base interactions energy: -274.708 where: short stacking energy: -124.038 Base-Backbone interact. energy: 0.123 local terms energy: -153.180749 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -341.456579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.456579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.456579 (E_RNA) where: Base-Base interactions energy: -199.145 where: short stacking energy: -105.788 Base-Backbone interact. energy: 2.544 local terms energy: -144.855712 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -250.400816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.400816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.400816 (E_RNA) where: Base-Base interactions energy: -115.894 where: short stacking energy: -75.614 Base-Backbone interact. energy: -0.813 local terms energy: -133.693865 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -180.374287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.374287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.374287 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -50.003 Base-Backbone interact. energy: 2.232 local terms energy: -111.693211 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.241 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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -764.866340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.866340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.866340 (E_RNA) where: Base-Base interactions energy: -511.202 where: short stacking energy: -235.225 Base-Backbone interact. energy: -0.259 local terms energy: -253.404983 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -79.525 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -724.957458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.957458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.957458 (E_RNA) where: Base-Base interactions energy: -496.233 where: short stacking energy: -216.217 Base-Backbone interact. energy: -0.392 local terms energy: -228.332831 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -62.042 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -702.657283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.657283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.657283 (E_RNA) where: Base-Base interactions energy: -478.008 where: short stacking energy: -200.218 Base-Backbone interact. energy: -1.465 local terms energy: -223.184838 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -690.911131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.911131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.911131 (E_RNA) where: Base-Base interactions energy: -457.550 where: short stacking energy: -213.618 Base-Backbone interact. energy: -0.801 local terms energy: -232.560382 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -645.717709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.717709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.717709 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -186.548 Base-Backbone interact. energy: -1.178 local terms energy: -201.512751 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -53.119 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -551.978104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.978104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.978104 (E_RNA) where: Base-Base interactions energy: -359.987 where: short stacking energy: -155.018 Base-Backbone interact. energy: 0.105 local terms energy: -192.096745 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -27.058 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -393.557510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.557510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.557510 (E_RNA) where: Base-Base interactions energy: -216.651 where: short stacking energy: -104.367 Base-Backbone interact. energy: -1.318 local terms energy: -175.587960 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -332.976329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.976329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.976329 (E_RNA) where: Base-Base interactions energy: -184.629 where: short stacking energy: -91.401 Base-Backbone interact. energy: 0.105 local terms energy: -148.451878 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -19.239 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -229.991541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.991541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.991541 (E_RNA) where: Base-Base interactions energy: -115.647 where: short stacking energy: -54.098 Base-Backbone interact. energy: 1.302 local terms energy: -115.646910 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: 10.652 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -202.820286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.820286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.820286 (E_RNA) where: Base-Base interactions energy: -69.826 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.627 local terms energy: -132.367780 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -764.709415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.709415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.709415 (E_RNA) where: Base-Base interactions energy: -522.645 where: short stacking energy: -245.384 Base-Backbone interact. energy: -0.273 local terms energy: -241.791591 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -71.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -729.675826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.675826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.675826 (E_RNA) where: Base-Base interactions energy: -504.047 where: short stacking energy: -216.064 Base-Backbone interact. energy: -0.624 local terms energy: -225.005349 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -703.842449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.842449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.842449 (E_RNA) where: Base-Base interactions energy: -472.973 where: short stacking energy: -208.754 Base-Backbone interact. energy: 0.305 local terms energy: -231.173855 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -64.603 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -684.616640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.616640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.616640 (E_RNA) where: Base-Base interactions energy: -474.789 where: short stacking energy: -218.845 Base-Backbone interact. energy: -0.205 local terms energy: -209.622592 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -652.986120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.986120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.986120 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -201.088 Base-Backbone interact. energy: -0.740 local terms energy: -215.259365 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -532.195080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.195080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195080 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -140.161 Base-Backbone interact. energy: -1.023 local terms energy: -168.852571 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -400.533666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.533666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.533666 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -127.628 Base-Backbone interact. energy: -1.355 local terms energy: -148.305335 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -28.336 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -339.640557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.640557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.640557 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -120.067 Base-Backbone interact. energy: 0.346 local terms energy: -148.703320 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -242.413196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.413196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.413196 (E_RNA) where: Base-Base interactions energy: -111.415 where: short stacking energy: -80.045 Base-Backbone interact. energy: 4.295 local terms energy: -135.293317 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -187.803576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.803576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.803576 (E_RNA) where: Base-Base interactions energy: -71.543 where: short stacking energy: -50.257 Base-Backbone interact. energy: 0.514 local terms energy: -116.774840 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: 7.082 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -772.163457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.163457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.163457 (E_RNA) where: Base-Base interactions energy: -514.547 where: short stacking energy: -234.801 Base-Backbone interact. energy: -0.236 local terms energy: -257.379910 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -80.369 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -717.137380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.137380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.137380 (E_RNA) where: Base-Base interactions energy: -492.462 where: short stacking energy: -210.191 Base-Backbone interact. energy: -0.396 local terms energy: -224.279150 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -33.471 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -695.313747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.313747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.313747 (E_RNA) where: Base-Base interactions energy: -481.949 where: short stacking energy: -208.233 Base-Backbone interact. energy: -1.090 local terms energy: -212.274232 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -668.422975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.422975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.422975 (E_RNA) where: Base-Base interactions energy: -452.907 where: short stacking energy: -195.213 Base-Backbone interact. energy: -0.202 local terms energy: -215.313349 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -57.605 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -653.241114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.241114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.241114 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -203.225 Base-Backbone interact. energy: -1.309 local terms energy: -218.215189 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -64.109 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -551.086297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086297 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -160.266 Base-Backbone interact. energy: -2.061 local terms energy: -181.373663 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -339.748011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.748011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.748011 (E_RNA) where: Base-Base interactions energy: -170.823 where: short stacking energy: -111.357 Base-Backbone interact. energy: 0.357 local terms energy: -169.281679 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -391.027725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.027725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.027725 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -102.226 Base-Backbone interact. energy: 0.887 local terms energy: -157.623019 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -215.204467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.204467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.204467 (E_RNA) where: Base-Base interactions energy: -79.317 where: short stacking energy: -75.473 Base-Backbone interact. energy: 1.580 local terms energy: -137.468170 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -12.565 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -195.650384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.650384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.650384 (E_RNA) where: Base-Base interactions energy: -67.995 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.257 local terms energy: -127.398522 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: 3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -770.131029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.131029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.131029 (E_RNA) where: Base-Base interactions energy: -511.204 where: short stacking energy: -246.027 Base-Backbone interact. energy: -0.962 local terms energy: -257.965162 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -78.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -731.700203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.700203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.700203 (E_RNA) where: Base-Base interactions energy: -497.233 where: short stacking energy: -217.229 Base-Backbone interact. energy: -2.473 local terms energy: -231.994786 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -716.614045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.614045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.614045 (E_RNA) where: Base-Base interactions energy: -489.208 where: short stacking energy: -216.634 Base-Backbone interact. energy: -0.872 local terms energy: -226.534443 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -663.944585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.944585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.944585 (E_RNA) where: Base-Base interactions energy: -445.874 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.395 local terms energy: -217.676388 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -655.622743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.622743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.622743 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -205.632 Base-Backbone interact. energy: -1.672 local terms energy: -201.225985 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -572.533525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533525 (E_RNA) where: Base-Base interactions energy: -381.605 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.756 local terms energy: -190.172924 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -47.580 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: 385 Temperature: 1.200000 Total energy: -345.317602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.317602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.317602 (E_RNA) where: Base-Base interactions energy: -192.524 where: short stacking energy: -125.202 Base-Backbone interact. energy: 0.298 local terms energy: -153.092293 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -415.538862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.538862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.538862 (E_RNA) where: Base-Base interactions energy: -259.004 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.912 local terms energy: -155.623392 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -21.579 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: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -206.191741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.191741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.191741 (E_RNA) where: Base-Base interactions energy: -81.797 where: short stacking energy: -61.060 Base-Backbone interact. energy: -0.323 local terms energy: -124.071906 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -7.062 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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -184.978563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.978563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.978563 (E_RNA) where: Base-Base interactions energy: -62.106 where: short stacking energy: -52.268 Base-Backbone interact. energy: -1.365 local terms energy: -121.507876 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: 6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -773.630626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.630626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.630626 (E_RNA) where: Base-Base interactions energy: -518.680 where: short stacking energy: -248.029 Base-Backbone interact. energy: 0.891 local terms energy: -255.841595 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -719.818429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.818429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.818429 (E_RNA) where: Base-Base interactions energy: -489.419 where: short stacking energy: -227.673 Base-Backbone interact. energy: -0.335 local terms energy: -230.063631 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -710.939904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.939904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.939904 (E_RNA) where: Base-Base interactions energy: -505.809 where: short stacking energy: -219.174 Base-Backbone interact. energy: -1.659 local terms energy: -203.472428 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -659.406092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.406092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.406092 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -192.907 Base-Backbone interact. energy: 0.840 local terms energy: -225.303544 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -642.270954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.270954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.270954 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -199.540 Base-Backbone interact. energy: -0.324 local terms energy: -193.553623 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -54.559 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: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -523.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257843 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -137.418 Base-Backbone interact. energy: -0.428 local terms energy: -188.444075 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -494.331096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.331096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.331096 (E_RNA) where: Base-Base interactions energy: -331.357 where: short stacking energy: -141.051 Base-Backbone interact. energy: 2.976 local terms energy: -165.950148 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -347.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.656115 (E_RNA) where: Base-Base interactions energy: -196.513 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.126 local terms energy: -151.017308 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -21.613 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: 386 Temperature: 1.300000 Total energy: -196.948453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.948453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.948453 (E_RNA) where: Base-Base interactions energy: -62.432 where: short stacking energy: -48.372 Base-Backbone interact. energy: 2.237 local terms energy: -136.753449 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: 4.317 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -195.569729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.569729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.569729 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -51.708 Base-Backbone interact. energy: 2.032 local terms energy: -126.630901 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: 2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -764.014628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.014628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.014628 (E_RNA) where: Base-Base interactions energy: -508.677 where: short stacking energy: -231.533 Base-Backbone interact. energy: -0.044 local terms energy: -255.293235 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -74.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -722.691719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.691719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.691719 (E_RNA) where: Base-Base interactions energy: -488.275 where: short stacking energy: -223.518 Base-Backbone interact. energy: -1.296 local terms energy: -233.121395 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -707.597335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.597335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.597335 (E_RNA) where: Base-Base interactions energy: -490.646 where: short stacking energy: -217.388 Base-Backbone interact. energy: -0.640 local terms energy: -216.311498 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -59.406 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -677.188004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.188004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.188004 (E_RNA) where: Base-Base interactions energy: -463.589 where: short stacking energy: -213.068 Base-Backbone interact. energy: -0.696 local terms energy: -212.903000 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -62.428 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -634.457380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.457380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.457380 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -187.827 Base-Backbone interact. energy: -0.941 local terms energy: -195.548029 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -52.172 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -542.111739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.111739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.111739 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -143.777 Base-Backbone interact. energy: 1.345 local terms energy: -176.308555 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -481.270001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.270001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270001 (E_RNA) where: Base-Base interactions energy: -319.869 where: short stacking energy: -135.038 Base-Backbone interact. energy: -1.761 local terms energy: -159.640047 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -24.723 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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -338.876107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.876107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.876107 (E_RNA) where: Base-Base interactions energy: -175.652 where: short stacking energy: -104.991 Base-Backbone interact. energy: 0.050 local terms energy: -163.274747 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -210.471379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.471379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.471379 (E_RNA) where: Base-Base interactions energy: -71.350 where: short stacking energy: -66.641 Base-Backbone interact. energy: 0.369 local terms energy: -139.490469 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -190.570575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.570575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.570575 (E_RNA) where: Base-Base interactions energy: -69.480 where: short stacking energy: -62.542 Base-Backbone interact. energy: 1.360 local terms energy: -122.451025 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: 5.472 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -762.970136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.970136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.970136 (E_RNA) where: Base-Base interactions energy: -512.378 where: short stacking energy: -240.494 Base-Backbone interact. energy: -0.008 local terms energy: -250.583464 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -37.802 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -719.048479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.048479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.048479 (E_RNA) where: Base-Base interactions energy: -486.663 where: short stacking energy: -216.659 Base-Backbone interact. energy: -1.237 local terms energy: -231.147699 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -709.514816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.514816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.514816 (E_RNA) where: Base-Base interactions energy: -486.767 where: short stacking energy: -214.233 Base-Backbone interact. energy: -0.601 local terms energy: -222.147420 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -679.336764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.336764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.336764 (E_RNA) where: Base-Base interactions energy: -453.615 where: short stacking energy: -210.623 Base-Backbone interact. energy: -0.046 local terms energy: -225.675956 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -652.362019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.362019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.362019 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -203.357 Base-Backbone interact. energy: -0.661 local terms energy: -225.305366 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -59.641 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -534.177475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.177475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177475 (E_RNA) where: Base-Base interactions energy: -357.080 where: short stacking energy: -150.013 Base-Backbone interact. energy: 0.507 local terms energy: -177.604004 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -35.269 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -507.422149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.422149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.422149 (E_RNA) where: Base-Base interactions energy: -330.799 where: short stacking energy: -142.907 Base-Backbone interact. energy: -1.219 local terms energy: -175.404344 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -333.000827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.000827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.000827 (E_RNA) where: Base-Base interactions energy: -175.166 where: short stacking energy: -92.867 Base-Backbone interact. energy: 0.091 local terms energy: -157.925732 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -229.162787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.162787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.162787 (E_RNA) where: Base-Base interactions energy: -100.250 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.441 local terms energy: -128.471650 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -234.718801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.718801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.718801 (E_RNA) where: Base-Base interactions energy: -111.300 where: short stacking energy: -68.733 Base-Backbone interact. energy: 3.149 local terms energy: -126.568470 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: 8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -746.211558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.211558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.211558 (E_RNA) where: Base-Base interactions energy: -505.061 where: short stacking energy: -238.196 Base-Backbone interact. energy: -0.152 local terms energy: -240.999193 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -70.263 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -734.274669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.274669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.274669 (E_RNA) where: Base-Base interactions energy: -509.715 where: short stacking energy: -232.528 Base-Backbone interact. energy: -0.244 local terms energy: -224.316225 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -62.332 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -713.868954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.868954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.868954 (E_RNA) where: Base-Base interactions energy: -506.786 where: short stacking energy: -223.564 Base-Backbone interact. energy: -0.775 local terms energy: -206.307377 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -62.431 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -667.550844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.550844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.550844 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -208.208 Base-Backbone interact. energy: -0.218 local terms energy: -222.433309 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -64.737 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -639.346270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.346270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.346270 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -188.842 Base-Backbone interact. energy: -0.250 local terms energy: -211.355486 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -533.471458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.471458 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.160 local terms energy: -185.667624 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -532.207098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.207098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.207098 (E_RNA) where: Base-Base interactions energy: -358.213 where: short stacking energy: -149.488 Base-Backbone interact. energy: 2.486 local terms energy: -176.479763 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -329.205921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.205921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.205921 (E_RNA) where: Base-Base interactions energy: -181.834 where: short stacking energy: -107.859 Base-Backbone interact. energy: 1.613 local terms energy: -148.984863 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -205.925389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.925389 (E_RNA) where: Base-Base interactions energy: -88.495 where: short stacking energy: -49.914 Base-Backbone interact. energy: -0.519 local terms energy: -116.912050 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -5.247 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: 389 Temperature: 1.350000 Total energy: -259.366857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.366857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.366857 (E_RNA) where: Base-Base interactions energy: -117.124 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.520 local terms energy: -141.722874 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -745.863449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.863449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.863449 (E_RNA) where: Base-Base interactions energy: -506.768 where: short stacking energy: -219.921 Base-Backbone interact. energy: -2.369 local terms energy: -236.726283 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -58.011 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: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -740.864739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.864739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.864739 (E_RNA) where: Base-Base interactions energy: -506.392 where: short stacking energy: -239.093 Base-Backbone interact. energy: -0.069 local terms energy: -234.403453 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -74.188 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: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -720.949180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.949180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.949180 (E_RNA) where: Base-Base interactions energy: -502.854 where: short stacking energy: -219.187 Base-Backbone interact. energy: -1.004 local terms energy: -217.091322 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -57.450 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -658.039980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.039980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.039980 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -207.144 Base-Backbone interact. energy: -0.074 local terms energy: -229.463570 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -644.231322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.231322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.231322 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -189.331 Base-Backbone interact. energy: -1.037 local terms energy: -197.173468 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -547.115605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.115605 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -157.817 Base-Backbone interact. energy: -1.906 local terms energy: -202.932081 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -487.773917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.773917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.773917 (E_RNA) where: Base-Base interactions energy: -319.624 where: short stacking energy: -143.619 Base-Backbone interact. energy: 3.178 local terms energy: -171.328771 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -313.039798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.039798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.039798 (E_RNA) where: Base-Base interactions energy: -170.330 where: short stacking energy: -92.517 Base-Backbone interact. energy: 0.413 local terms energy: -143.122872 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -15.168 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -280.287210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.287210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.287210 (E_RNA) where: Base-Base interactions energy: -148.789 where: short stacking energy: -65.020 Base-Backbone interact. energy: 4.050 local terms energy: -135.548970 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -4.278 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -196.988952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.988952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.988952 (E_RNA) where: Base-Base interactions energy: -67.095 where: short stacking energy: -60.884 Base-Backbone interact. energy: 3.318 local terms energy: -133.212545 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -11.985 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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -742.160310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.160310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.160310 (E_RNA) where: Base-Base interactions energy: -507.954 where: short stacking energy: -222.882 Base-Backbone interact. energy: -0.099 local terms energy: -234.107238 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -730.745332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.745332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.745332 (E_RNA) where: Base-Base interactions energy: -507.314 where: short stacking energy: -233.720 Base-Backbone interact. energy: 1.306 local terms energy: -224.737078 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -736.268121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.268121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.268121 (E_RNA) where: Base-Base interactions energy: -497.774 where: short stacking energy: -220.093 Base-Backbone interact. energy: -0.577 local terms energy: -237.916877 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -667.625653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.625653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.625653 (E_RNA) where: Base-Base interactions energy: -456.439 where: short stacking energy: -193.443 Base-Backbone interact. energy: -0.375 local terms energy: -210.811258 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -628.609488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.609488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.609488 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -195.408 Base-Backbone interact. energy: -0.465 local terms energy: -215.126924 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -56.248 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -516.562502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.562502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.562502 (E_RNA) where: Base-Base interactions energy: -336.663 where: short stacking energy: -140.536 Base-Backbone interact. energy: -1.330 local terms energy: -178.569541 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -25.681 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -466.632472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.632472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.632472 (E_RNA) where: Base-Base interactions energy: -305.991 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.798 local terms energy: -159.843631 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -329.162686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.162686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.162686 (E_RNA) where: Base-Base interactions energy: -165.454 where: short stacking energy: -91.502 Base-Backbone interact. energy: 0.016 local terms energy: -163.724336 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -9.758 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -329.197163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.197163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.197163 (E_RNA) where: Base-Base interactions energy: -173.737 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.630 local terms energy: -154.829920 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -183.826414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.826414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.826414 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -60.082 Base-Backbone interact. energy: -0.144 local terms energy: -121.543071 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -765.261548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.261548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.261548 (E_RNA) where: Base-Base interactions energy: -524.043 where: short stacking energy: -236.220 Base-Backbone interact. energy: -1.035 local terms energy: -240.183195 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -738.087185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.087185 (E_RNA) where: Base-Base interactions energy: -496.839 where: short stacking energy: -212.283 Base-Backbone interact. energy: -0.799 local terms energy: -240.449419 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -739.902160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.902160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.902160 (E_RNA) where: Base-Base interactions energy: -502.764 where: short stacking energy: -240.432 Base-Backbone interact. energy: -0.241 local terms energy: -236.897310 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -662.082680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.082680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.082680 (E_RNA) where: Base-Base interactions energy: -467.232 where: short stacking energy: -215.464 Base-Backbone interact. energy: 0.536 local terms energy: -195.386251 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -654.154905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.154905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.154905 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -205.073 Base-Backbone interact. energy: -0.254 local terms energy: -208.262704 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -61.317 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: 392 Temperature: 1.150000 Total energy: -506.206731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.206731 (E_RNA) where: Base-Base interactions energy: -329.956 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.133 local terms energy: -176.118083 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -483.765215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.765215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.765215 (E_RNA) where: Base-Base interactions energy: -315.137 where: short stacking energy: -138.687 Base-Backbone interact. energy: 2.060 local terms energy: -170.688763 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -30.313 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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -310.450527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.450527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.450527 (E_RNA) where: Base-Base interactions energy: -159.185 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.374 local terms energy: -150.891291 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -316.489085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.489085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.489085 (E_RNA) where: Base-Base interactions energy: -176.649 where: short stacking energy: -90.879 Base-Backbone interact. energy: 0.297 local terms energy: -140.136803 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -4.454 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -193.281852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.281852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.281852 (E_RNA) where: Base-Base interactions energy: -71.300 where: short stacking energy: -51.572 Base-Backbone interact. energy: 0.399 local terms energy: -122.380385 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: 4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -752.952447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.952447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.952447 (E_RNA) where: Base-Base interactions energy: -504.620 where: short stacking energy: -230.007 Base-Backbone interact. energy: 0.749 local terms energy: -249.081420 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -759.484670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.484670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.484670 (E_RNA) where: Base-Base interactions energy: -530.894 where: short stacking energy: -242.007 Base-Backbone interact. energy: 0.197 local terms energy: -228.788271 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -70.818 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -711.578355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.578355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.578355 (E_RNA) where: Base-Base interactions energy: -476.749 where: short stacking energy: -204.962 Base-Backbone interact. energy: -1.344 local terms energy: -233.485220 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -669.966956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.966956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.966956 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -219.140 Base-Backbone interact. energy: -0.112 local terms energy: -220.569211 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -66.270 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: 393 Temperature: 1.100000 Total energy: -652.310194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.310194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.310194 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -209.186 Base-Backbone interact. energy: -0.404 local terms energy: -215.219662 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -63.043 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -522.055772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.055772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.055772 (E_RNA) where: Base-Base interactions energy: -338.057 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.329 local terms energy: -183.670494 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -33.791 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: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -427.222977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.222977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.222977 (E_RNA) where: Base-Base interactions energy: -267.276 where: short stacking energy: -121.032 Base-Backbone interact. energy: -1.709 local terms energy: -158.237779 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -357.012989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.012989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012989 (E_RNA) where: Base-Base interactions energy: -204.196 where: short stacking energy: -109.449 Base-Backbone interact. energy: -1.762 local terms energy: -151.054818 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -288.746210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.746210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.746210 (E_RNA) where: Base-Base interactions energy: -151.977 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.974 local terms energy: -135.794997 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -19.765 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -222.677814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.677814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.677814 (E_RNA) where: Base-Base interactions energy: -86.444 where: short stacking energy: -72.937 Base-Backbone interact. energy: -1.349 local terms energy: -134.884806 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -6.364 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -753.528981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.528981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.528981 (E_RNA) where: Base-Base interactions energy: -504.837 where: short stacking energy: -231.603 Base-Backbone interact. energy: -0.010 local terms energy: -248.682090 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -71.901 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: 394 Temperature: 0.950000 Total energy: -734.791380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.791380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.791380 (E_RNA) where: Base-Base interactions energy: -496.013 where: short stacking energy: -224.459 Base-Backbone interact. energy: -0.849 local terms energy: -237.929935 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -729.276885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.276885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.276885 (E_RNA) where: Base-Base interactions energy: -509.906 where: short stacking energy: -231.625 Base-Backbone interact. energy: -0.348 local terms energy: -219.022699 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -69.157 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: 394 Temperature: 1.050000 Total energy: -669.340217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.340217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.340217 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -210.511 Base-Backbone interact. energy: -0.725 local terms energy: -227.468656 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -33.062 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: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -668.309668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.309668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.309668 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -197.999 Base-Backbone interact. energy: -2.473 local terms energy: -227.135187 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -568.977593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.977593 (E_RNA) where: Base-Base interactions energy: -370.433 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.566 local terms energy: -197.978443 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -468.323745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.323745 (E_RNA) where: Base-Base interactions energy: -299.258 where: short stacking energy: -124.728 Base-Backbone interact. energy: 1.461 local terms energy: -170.527209 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -24.401 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -328.575756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.575756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.575756 (E_RNA) where: Base-Base interactions energy: -179.475 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.606 local terms energy: -148.494812 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -19.428 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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -278.391527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.391527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.391527 (E_RNA) where: Base-Base interactions energy: -135.886 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.687 local terms energy: -141.818537 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -184.981583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.981583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.981583 (E_RNA) where: Base-Base interactions energy: -71.036 where: short stacking energy: -46.112 Base-Backbone interact. energy: -1.901 local terms energy: -112.044273 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: 7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -788.891898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.891898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.891898 (E_RNA) where: Base-Base interactions energy: -531.627 where: short stacking energy: -247.971 Base-Backbone interact. energy: -0.662 local terms energy: -256.603745 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -74.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -732.513297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.513297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.513297 (E_RNA) where: Base-Base interactions energy: -506.398 where: short stacking energy: -229.608 Base-Backbone interact. energy: -0.153 local terms energy: -225.962072 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -716.384120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.384120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.384120 (E_RNA) where: Base-Base interactions energy: -479.215 where: short stacking energy: -215.405 Base-Backbone interact. energy: 0.102 local terms energy: -237.271359 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -35.273 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -648.744502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.744502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.744502 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -199.681 Base-Backbone interact. energy: -1.124 local terms energy: -214.580593 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -621.232891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.232891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.232891 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.425 local terms energy: -208.475442 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -553.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.212557 (E_RNA) where: Base-Base interactions energy: -366.738 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.103 local terms energy: -186.370720 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -478.922089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.922089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.922089 (E_RNA) where: Base-Base interactions energy: -320.476 where: short stacking energy: -146.278 Base-Backbone interact. energy: 1.414 local terms energy: -159.859808 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -361.101573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.101573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.101573 (E_RNA) where: Base-Base interactions energy: -200.315 where: short stacking energy: -97.856 Base-Backbone interact. energy: -3.030 local terms energy: -157.757227 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -271.474790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.474790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.474790 (E_RNA) where: Base-Base interactions energy: -134.912 where: short stacking energy: -68.650 Base-Backbone interact. energy: -1.399 local terms energy: -135.163455 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -197.195787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.195787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.195787 (E_RNA) where: Base-Base interactions energy: -51.970 where: short stacking energy: -49.336 Base-Backbone interact. energy: -0.363 local terms energy: -144.863332 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -743.986844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.986844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.986844 (E_RNA) where: Base-Base interactions energy: -504.857 where: short stacking energy: -227.194 Base-Backbone interact. energy: -1.292 local terms energy: -237.838637 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -63.226 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -767.806668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.806668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.806668 (E_RNA) where: Base-Base interactions energy: -524.735 where: short stacking energy: -249.951 Base-Backbone interact. energy: -0.312 local terms energy: -242.759037 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -75.190 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -712.879629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.879629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.879629 (E_RNA) where: Base-Base interactions energy: -482.574 where: short stacking energy: -220.138 Base-Backbone interact. energy: -0.626 local terms energy: -229.679642 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -68.046 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: 396 Temperature: 1.050000 Total energy: -651.136117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.136117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.136117 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -190.034 Base-Backbone interact. energy: 0.964 local terms energy: -221.104518 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -54.719 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -620.680391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.680391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.680391 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -190.121 Base-Backbone interact. energy: 0.412 local terms energy: -209.225575 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -49.902 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -540.671731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.671731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671731 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -160.489 Base-Backbone interact. energy: 1.104 local terms energy: -179.895281 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -360.911991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.911991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.911991 (E_RNA) where: Base-Base interactions energy: -215.006 where: short stacking energy: -110.336 Base-Backbone interact. energy: -1.196 local terms energy: -144.709120 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -511.670809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.670809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.670809 (E_RNA) where: Base-Base interactions energy: -341.861 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.902 local terms energy: -168.908732 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -304.683374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.683374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.683374 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.490 local terms energy: -120.310384 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -8.923 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -193.638293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.638293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.638293 (E_RNA) where: Base-Base interactions energy: -64.160 where: short stacking energy: -57.862 Base-Backbone interact. energy: -2.752 local terms energy: -126.726723 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -751.445744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.445744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.445744 (E_RNA) where: Base-Base interactions energy: -519.345 where: short stacking energy: -232.852 Base-Backbone interact. energy: -0.536 local terms energy: -231.565306 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -64.746 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: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -733.271320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.271320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.271320 (E_RNA) where: Base-Base interactions energy: -494.303 where: short stacking energy: -203.947 Base-Backbone interact. energy: -0.090 local terms energy: -238.878121 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -65.471 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -741.853719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.853719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.853719 (E_RNA) where: Base-Base interactions energy: -501.295 where: short stacking energy: -230.365 Base-Backbone interact. energy: -0.187 local terms energy: -240.371735 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -76.688 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -664.812067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.812067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.812067 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -211.746 Base-Backbone interact. energy: -0.043 local terms energy: -219.724613 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -63.253 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -602.625834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.625834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625834 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -188.162 Base-Backbone interact. energy: -0.678 local terms energy: -206.025517 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -540.616266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.616266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616266 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.134 local terms energy: -183.528867 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -40.568 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: 397 Temperature: 1.200000 Total energy: -390.102641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.102641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.102641 (E_RNA) where: Base-Base interactions energy: -223.800 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.683 local terms energy: -165.619365 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -480.978121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.978121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.978121 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.666 local terms energy: -155.001013 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -240.295742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.295742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.295742 (E_RNA) where: Base-Base interactions energy: -113.014 where: short stacking energy: -76.757 Base-Backbone interact. energy: -0.266 local terms energy: -127.015733 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -192.436918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.436918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.436918 (E_RNA) where: Base-Base interactions energy: -73.731 where: short stacking energy: -54.859 Base-Backbone interact. energy: -0.613 local terms energy: -118.092954 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -27.930 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -755.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.769059 (E_RNA) where: Base-Base interactions energy: -525.925 where: short stacking energy: -234.947 Base-Backbone interact. energy: -0.120 local terms energy: -229.724408 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -63.956 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -724.289988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.289988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.289988 (E_RNA) where: Base-Base interactions energy: -496.199 where: short stacking energy: -223.157 Base-Backbone interact. energy: -0.325 local terms energy: -227.766085 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -724.323861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.323861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.323861 (E_RNA) where: Base-Base interactions energy: -486.178 where: short stacking energy: -215.308 Base-Backbone interact. energy: -0.483 local terms energy: -237.663251 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -69.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -667.476269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.476269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.476269 (E_RNA) where: Base-Base interactions energy: -445.997 where: short stacking energy: -196.875 Base-Backbone interact. energy: 0.605 local terms energy: -222.084113 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -592.086852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.086852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086852 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -181.535 Base-Backbone interact. energy: -0.502 local terms energy: -195.431545 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -545.324511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.324511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.324511 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -156.009 Base-Backbone interact. energy: 0.049 local terms energy: -167.671530 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -32.135 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: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -517.836528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.836528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.836528 (E_RNA) where: Base-Base interactions energy: -328.239 where: short stacking energy: -152.969 Base-Backbone interact. energy: 1.178 local terms energy: -190.775906 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -378.783744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.783744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783744 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -124.929 Base-Backbone interact. energy: -0.799 local terms energy: -155.641080 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -25.843 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: 398 Temperature: 1.300000 Total energy: -208.588291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.588291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.588291 (E_RNA) where: Base-Base interactions energy: -80.441 where: short stacking energy: -61.947 Base-Backbone interact. energy: -0.006 local terms energy: -128.140714 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: 10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -234.386991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.386991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.386991 (E_RNA) where: Base-Base interactions energy: -127.993 where: short stacking energy: -63.750 Base-Backbone interact. energy: 2.921 local terms energy: -109.315211 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: 3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -751.698847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.698847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.698847 (E_RNA) where: Base-Base interactions energy: -512.634 where: short stacking energy: -225.454 Base-Backbone interact. energy: -1.309 local terms energy: -237.756154 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -66.840 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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -736.249402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.249402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.249402 (E_RNA) where: Base-Base interactions energy: -491.137 where: short stacking energy: -226.750 Base-Backbone interact. energy: -0.274 local terms energy: -244.837845 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -31.905 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -718.182594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.182594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.182594 (E_RNA) where: Base-Base interactions energy: -472.287 where: short stacking energy: -217.720 Base-Backbone interact. energy: -0.573 local terms energy: -245.322231 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -73.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -658.591586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.591586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.591586 (E_RNA) where: Base-Base interactions energy: -460.909 where: short stacking energy: -191.173 Base-Backbone interact. energy: -0.548 local terms energy: -197.134930 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -583.145315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145315 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -170.424 Base-Backbone interact. energy: -1.487 local terms energy: -212.207902 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -526.035943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.035943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035943 (E_RNA) where: Base-Base interactions energy: -362.240 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.671 local terms energy: -163.125409 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -27.310 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -570.548144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.548144 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -180.330 Base-Backbone interact. energy: -1.814 local terms energy: -189.001148 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -331.218344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.218344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.218344 (E_RNA) where: Base-Base interactions energy: -184.039 where: short stacking energy: -111.100 Base-Backbone interact. energy: 1.125 local terms energy: -148.304316 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -20.544 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -208.993100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.993100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.993100 (E_RNA) where: Base-Base interactions energy: -64.671 where: short stacking energy: -39.628 Base-Backbone interact. energy: -2.076 local terms energy: -142.246487 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: 2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -265.851548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.851548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.851548 (E_RNA) where: Base-Base interactions energy: -128.627 where: short stacking energy: -62.046 Base-Backbone interact. energy: 6.506 local terms energy: -143.730301 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -745.265084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.265084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.265084 (E_RNA) where: Base-Base interactions energy: -503.951 where: short stacking energy: -218.064 Base-Backbone interact. energy: -0.792 local terms energy: -240.522402 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -71.834 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -737.996063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.996063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.996063 (E_RNA) where: Base-Base interactions energy: -514.114 where: short stacking energy: -227.689 Base-Backbone interact. energy: -0.693 local terms energy: -223.189317 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -66.430 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -722.623125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.623125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.623125 (E_RNA) where: Base-Base interactions energy: -486.664 where: short stacking energy: -234.594 Base-Backbone interact. energy: -0.318 local terms energy: -235.641572 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -673.136992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.136992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.136992 (E_RNA) where: Base-Base interactions energy: -451.692 where: short stacking energy: -199.869 Base-Backbone interact. energy: -0.654 local terms energy: -220.791109 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -59.396 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: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -605.778350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.778350 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.109 local terms energy: -213.379321 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -47.773 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -584.440892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440892 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.957 local terms energy: -189.467265 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -573.514211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514211 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -162.379 Base-Backbone interact. energy: 1.083 local terms energy: -202.790617 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -346.249563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.249563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.249563 (E_RNA) where: Base-Base interactions energy: -204.851 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.743 local terms energy: -140.655206 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -290.549027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.549027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.549027 (E_RNA) where: Base-Base interactions energy: -159.802 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.092 local terms energy: -130.654220 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -197.424845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.424845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.424845 (E_RNA) where: Base-Base interactions energy: -69.546 where: short stacking energy: -63.761 Base-Backbone interact. energy: 2.443 local terms energy: -130.322446 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: 3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -739.756066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.756066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.756066 (E_RNA) where: Base-Base interactions energy: -503.261 where: short stacking energy: -223.620 Base-Backbone interact. energy: -1.153 local terms energy: -235.342404 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -32.975 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -742.547729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.547729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.547729 (E_RNA) where: Base-Base interactions energy: -502.739 where: short stacking energy: -240.526 Base-Backbone interact. energy: -0.429 local terms energy: -239.380161 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -75.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -728.975492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.975492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.975492 (E_RNA) where: Base-Base interactions energy: -518.818 where: short stacking energy: -230.098 Base-Backbone interact. energy: -0.369 local terms energy: -209.788343 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -664.435733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.435733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.435733 (E_RNA) where: Base-Base interactions energy: -462.189 where: short stacking energy: -203.320 Base-Backbone interact. energy: 0.321 local terms energy: -202.567592 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -58.980 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -622.719363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.719363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.719363 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -181.003 Base-Backbone interact. energy: -0.837 local terms energy: -199.840942 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -53.463 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -538.728301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.728301 (E_RNA) where: Base-Base interactions energy: -355.869 where: short stacking energy: -167.501 Base-Backbone interact. energy: -1.034 local terms energy: -181.825631 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -35.757 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -561.694972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.694972 (E_RNA) where: Base-Base interactions energy: -378.277 where: short stacking energy: -156.163 Base-Backbone interact. energy: -2.191 local terms energy: -181.227236 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -326.912536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.912536 (E_RNA) where: Base-Base interactions energy: -188.105 where: short stacking energy: -92.228 Base-Backbone interact. energy: -0.268 local terms energy: -138.538706 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -306.941529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.941529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.941529 (E_RNA) where: Base-Base interactions energy: -182.648 where: short stacking energy: -110.442 Base-Backbone interact. energy: 3.908 local terms energy: -128.201501 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -199.101769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.101769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.101769 (E_RNA) where: Base-Base interactions energy: -79.015 where: short stacking energy: -68.628 Base-Backbone interact. energy: 1.468 local terms energy: -121.554297 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -779.984511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.984511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.984511 (E_RNA) where: Base-Base interactions energy: -523.676 where: short stacking energy: -253.456 Base-Backbone interact. energy: -1.240 local terms energy: -255.068668 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -75.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -733.674501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.674501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.674501 (E_RNA) where: Base-Base interactions energy: -496.230 where: short stacking energy: -208.210 Base-Backbone interact. energy: -0.436 local terms energy: -237.007940 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -732.161611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.161611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.161611 (E_RNA) where: Base-Base interactions energy: -499.459 where: short stacking energy: -222.794 Base-Backbone interact. energy: -1.509 local terms energy: -231.194043 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -666.060592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.060592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.060592 (E_RNA) where: Base-Base interactions energy: -463.982 where: short stacking energy: -206.355 Base-Backbone interact. energy: -0.586 local terms energy: -201.492646 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -58.297 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: 402 Temperature: 1.100000 Total energy: -627.212423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.212423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.212423 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -206.934 Base-Backbone interact. energy: -0.253 local terms energy: -208.436968 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -546.089770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.089770 (E_RNA) where: Base-Base interactions energy: -345.961 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.128 local terms energy: -200.256866 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -529.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835624 (E_RNA) where: Base-Base interactions energy: -343.174 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.686 local terms energy: -185.974953 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -334.363366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.363366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.363366 (E_RNA) where: Base-Base interactions energy: -187.650 where: short stacking energy: -113.540 Base-Backbone interact. energy: -0.308 local terms energy: -146.405390 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -321.209336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.209336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.209336 (E_RNA) where: Base-Base interactions energy: -173.459 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.249 local terms energy: -147.501590 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -196.231069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.231069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.231069 (E_RNA) where: Base-Base interactions energy: -81.204 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.842 local terms energy: -114.184995 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -766.272466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.272466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.272466 (E_RNA) where: Base-Base interactions energy: -515.717 where: short stacking energy: -245.760 Base-Backbone interact. energy: 0.674 local terms energy: -251.230187 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -73.170 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: 403 Temperature: 0.950000 Total energy: -736.625759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.625759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.625759 (E_RNA) where: Base-Base interactions energy: -501.078 where: short stacking energy: -226.898 Base-Backbone interact. energy: -0.686 local terms energy: -234.861726 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -64.187 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -715.345184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.345184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.345184 (E_RNA) where: Base-Base interactions energy: -478.479 where: short stacking energy: -208.463 Base-Backbone interact. energy: 0.133 local terms energy: -236.999539 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -65.948 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -652.136068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.136068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.136068 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -214.327 Base-Backbone interact. energy: -0.039 local terms energy: -206.319086 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -635.909549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.909549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.909549 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -198.457 Base-Backbone interact. energy: -2.207 local terms energy: -203.621272 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -59.204 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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -538.749942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.749942 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.241 local terms energy: -171.129671 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -523.498007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.498007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.498007 (E_RNA) where: Base-Base interactions energy: -343.466 where: short stacking energy: -136.405 Base-Backbone interact. energy: 3.907 local terms energy: -183.938573 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -358.689567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.689567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.689567 (E_RNA) where: Base-Base interactions energy: -195.449 where: short stacking energy: -107.756 Base-Backbone interact. energy: -0.491 local terms energy: -162.749370 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -24.082 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: 403 Temperature: 1.300000 Total energy: -341.088461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.088461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.088461 (E_RNA) where: Base-Base interactions energy: -183.821 where: short stacking energy: -99.569 Base-Backbone interact. energy: 0.074 local terms energy: -157.341500 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -190.715178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.715178 (E_RNA) where: Base-Base interactions energy: -63.782 where: short stacking energy: -63.036 Base-Backbone interact. energy: 4.742 local terms energy: -131.675901 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -774.987293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.987293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.987293 (E_RNA) where: Base-Base interactions energy: -512.453 where: short stacking energy: -241.703 Base-Backbone interact. energy: -0.091 local terms energy: -262.443102 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -78.636 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: 404 Temperature: 0.950000 Total energy: -737.380894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.380894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.380894 (E_RNA) where: Base-Base interactions energy: -508.376 where: short stacking energy: -228.518 Base-Backbone interact. energy: -0.367 local terms energy: -228.637501 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -60.278 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -716.450141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.450141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.450141 (E_RNA) where: Base-Base interactions energy: -491.521 where: short stacking energy: -209.111 Base-Backbone interact. energy: -0.287 local terms energy: -224.642451 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -27.473 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: 404 Temperature: 1.050000 Total energy: -657.526677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.526677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.526677 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -190.876 Base-Backbone interact. energy: -1.192 local terms energy: -215.720594 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -641.826665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.826665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.826665 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -204.302 Base-Backbone interact. energy: -0.315 local terms energy: -212.932488 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -65.315 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -516.881809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.881809 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -145.697 Base-Backbone interact. energy: -1.905 local terms energy: -178.082910 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -578.787867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787867 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -165.212 Base-Backbone interact. energy: -1.827 local terms energy: -177.065068 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -18.700 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -338.430968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.430968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.430968 (E_RNA) where: Base-Base interactions energy: -192.704 where: short stacking energy: -99.386 Base-Backbone interact. energy: 0.675 local terms energy: -146.401587 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -11.377 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -326.886498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.886498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.886498 (E_RNA) where: Base-Base interactions energy: -177.990 where: short stacking energy: -92.377 Base-Backbone interact. energy: 2.159 local terms energy: -151.055657 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -9.274 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -209.586356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.586356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.586356 (E_RNA) where: Base-Base interactions energy: -85.272 where: short stacking energy: -71.614 Base-Backbone interact. energy: 2.903 local terms energy: -127.217190 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -766.649971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.649971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.649971 (E_RNA) where: Base-Base interactions energy: -517.261 where: short stacking energy: -245.984 Base-Backbone interact. energy: -0.522 local terms energy: -248.866831 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -733.717516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.717516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.717516 (E_RNA) where: Base-Base interactions energy: -498.906 where: short stacking energy: -230.144 Base-Backbone interact. energy: -1.226 local terms energy: -233.585546 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -724.796882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.796882 (E_RNA) where: Base-Base interactions energy: -502.784 where: short stacking energy: -217.318 Base-Backbone interact. energy: -0.761 local terms energy: -221.251078 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -65.695 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -665.281864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.281864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.281864 (E_RNA) where: Base-Base interactions energy: -447.638 where: short stacking energy: -194.922 Base-Backbone interact. energy: -2.795 local terms energy: -214.848407 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -54.640 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: 405 Temperature: 1.100000 Total energy: -676.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.976036 (E_RNA) where: Base-Base interactions energy: -457.498 where: short stacking energy: -213.053 Base-Backbone interact. energy: -2.112 local terms energy: -217.365572 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -67.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -554.914752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.914752 (E_RNA) where: Base-Base interactions energy: -365.399 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.110 local terms energy: -189.406609 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -29.424 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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -536.059184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.059184 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.126 local terms energy: -179.596334 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -365.163959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.163959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.163959 (E_RNA) where: Base-Base interactions energy: -202.144 where: short stacking energy: -104.081 Base-Backbone interact. energy: -0.806 local terms energy: -162.213541 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -305.471359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.471359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471359 (E_RNA) where: Base-Base interactions energy: -162.053 where: short stacking energy: -89.038 Base-Backbone interact. energy: -1.567 local terms energy: -141.851303 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.494 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -229.519249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.519249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.519249 (E_RNA) where: Base-Base interactions energy: -102.284 where: short stacking energy: -57.492 Base-Backbone interact. energy: -1.120 local terms energy: -126.115504 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -765.374525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.374525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.374525 (E_RNA) where: Base-Base interactions energy: -506.749 where: short stacking energy: -240.717 Base-Backbone interact. energy: -0.780 local terms energy: -257.845555 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -79.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -734.020987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.020987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.020987 (E_RNA) where: Base-Base interactions energy: -516.260 where: short stacking energy: -220.938 Base-Backbone interact. energy: -0.183 local terms energy: -217.577969 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -60.607 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: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -723.010825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.010825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.010825 (E_RNA) where: Base-Base interactions energy: -492.879 where: short stacking energy: -218.411 Base-Backbone interact. energy: -0.243 local terms energy: -229.888183 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -72.332 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: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -645.589837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.589837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.589837 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -194.820 Base-Backbone interact. energy: -1.021 local terms energy: -200.541148 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -51.269 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -669.789461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.789461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.789461 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -207.771 Base-Backbone interact. energy: -1.131 local terms energy: -225.659722 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -532.115276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.115276 (E_RNA) where: Base-Base interactions energy: -368.545 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.481 local terms energy: -163.089445 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -23.047 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -464.306134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.306134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.306134 (E_RNA) where: Base-Base interactions energy: -274.611 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.004 local terms energy: -189.691324 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -345.057476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.057476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.057476 (E_RNA) where: Base-Base interactions energy: -196.665 where: short stacking energy: -98.663 Base-Backbone interact. energy: 0.946 local terms energy: -149.338164 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -222.529327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.529327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.529327 (E_RNA) where: Base-Base interactions energy: -94.400 where: short stacking energy: -48.694 Base-Backbone interact. energy: -0.585 local terms energy: -127.544331 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -297.923892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.923892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.923892 (E_RNA) where: Base-Base interactions energy: -151.803 where: short stacking energy: -67.882 Base-Backbone interact. energy: 0.176 local terms energy: -146.297339 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -761.338393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.338393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.338393 (E_RNA) where: Base-Base interactions energy: -510.265 where: short stacking energy: -244.811 Base-Backbone interact. energy: -0.111 local terms energy: -250.963073 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -28.584 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -724.838578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.838578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.838578 (E_RNA) where: Base-Base interactions energy: -495.037 where: short stacking energy: -219.257 Base-Backbone interact. energy: -0.026 local terms energy: -229.775597 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -711.214571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.214571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.214571 (E_RNA) where: Base-Base interactions energy: -488.357 where: short stacking energy: -210.957 Base-Backbone interact. energy: 1.156 local terms energy: -224.013619 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -692.673436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.673436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.673436 (E_RNA) where: Base-Base interactions energy: -458.024 where: short stacking energy: -215.360 Base-Backbone interact. energy: -0.870 local terms energy: -233.779605 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -66.276 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -656.410223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.410223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.410223 (E_RNA) where: Base-Base interactions energy: -448.070 where: short stacking energy: -194.774 Base-Backbone interact. energy: -1.326 local terms energy: -207.014849 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -59.935 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: 407 Temperature: 1.150000 Total energy: -533.121910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.121910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121910 (E_RNA) where: Base-Base interactions energy: -359.316 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.593 local terms energy: -173.213091 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -439.926863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.926863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926863 (E_RNA) where: Base-Base interactions energy: -280.077 where: short stacking energy: -130.824 Base-Backbone interact. energy: -1.415 local terms energy: -158.434539 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -24.890 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -368.766635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.766635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766635 (E_RNA) where: Base-Base interactions energy: -210.066 where: short stacking energy: -105.298 Base-Backbone interact. energy: 0.296 local terms energy: -158.996887 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -195.553181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.553181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.553181 (E_RNA) where: Base-Base interactions energy: -83.670 where: short stacking energy: -71.670 Base-Backbone interact. energy: -0.852 local terms energy: -111.031596 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: 4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -302.993289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.993289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.993289 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -67.219 Base-Backbone interact. energy: 0.673 local terms energy: -151.419735 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -4.759 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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -756.404738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.404738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.404738 (E_RNA) where: Base-Base interactions energy: -503.845 where: short stacking energy: -228.754 Base-Backbone interact. energy: -0.031 local terms energy: -252.529178 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -72.036 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -729.670026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.670026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.670026 (E_RNA) where: Base-Base interactions energy: -489.212 where: short stacking energy: -230.272 Base-Backbone interact. energy: -0.392 local terms energy: -240.065771 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -72.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -711.828956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.828956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.828956 (E_RNA) where: Base-Base interactions energy: -486.059 where: short stacking energy: -206.129 Base-Backbone interact. energy: -1.449 local terms energy: -224.321093 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -56.560 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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -679.800632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.800632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.800632 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -214.256 Base-Backbone interact. energy: -0.701 local terms energy: -231.383154 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -68.160 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -644.493993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.493993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.493993 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -203.212 Base-Backbone interact. energy: -0.106 local terms energy: -221.942884 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -533.249534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.249534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.249534 (E_RNA) where: Base-Base interactions energy: -353.040 where: short stacking energy: -163.872 Base-Backbone interact. energy: 0.255 local terms energy: -180.464273 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -427.041160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.041160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.041160 (E_RNA) where: Base-Base interactions energy: -245.716 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.528 local terms energy: -180.797195 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -34.052 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -420.572159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.572159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.572159 (E_RNA) where: Base-Base interactions energy: -263.986 where: short stacking energy: -119.797 Base-Backbone interact. energy: 2.284 local terms energy: -158.870768 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -327.058150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.058150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.058150 (E_RNA) where: Base-Base interactions energy: -188.339 where: short stacking energy: -93.919 Base-Backbone interact. energy: 0.188 local terms energy: -138.906730 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -208.225048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.225048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.225048 (E_RNA) where: Base-Base interactions energy: -72.204 where: short stacking energy: -68.275 Base-Backbone interact. energy: 2.316 local terms energy: -138.336933 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -754.924773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.924773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.924773 (E_RNA) where: Base-Base interactions energy: -511.577 where: short stacking energy: -238.361 Base-Backbone interact. energy: -0.452 local terms energy: -242.895208 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -73.326 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -718.412896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.412896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.412896 (E_RNA) where: Base-Base interactions energy: -493.024 where: short stacking energy: -230.099 Base-Backbone interact. energy: 0.324 local terms energy: -225.713074 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -716.694281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.694281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.694281 (E_RNA) where: Base-Base interactions energy: -500.663 where: short stacking energy: -249.328 Base-Backbone interact. energy: -0.329 local terms energy: -215.702710 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -672.390419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.390419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.390419 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -189.486 Base-Backbone interact. energy: -0.854 local terms energy: -224.211815 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -619.795283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.795283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.795283 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -187.922 Base-Backbone interact. energy: -2.890 local terms energy: -192.731198 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -511.192279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.192279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192279 (E_RNA) where: Base-Base interactions energy: -325.771 where: short stacking energy: -155.032 Base-Backbone interact. energy: -1.741 local terms energy: -183.680668 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -389.382667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.382667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.382667 (E_RNA) where: Base-Base interactions energy: -228.651 where: short stacking energy: -126.485 Base-Backbone interact. energy: 1.127 local terms energy: -161.857993 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -405.483237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.483237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.483237 (E_RNA) where: Base-Base interactions energy: -252.394 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.488 local terms energy: -152.600628 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -287.728027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.728027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.728027 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -81.014 Base-Backbone interact. energy: 0.356 local terms energy: -133.219516 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.018 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -204.831464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.831464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.831464 (E_RNA) where: Base-Base interactions energy: -90.372 where: short stacking energy: -72.153 Base-Backbone interact. energy: -1.632 local terms energy: -112.827490 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -765.539973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.539973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.539973 (E_RNA) where: Base-Base interactions energy: -512.487 where: short stacking energy: -222.249 Base-Backbone interact. energy: -1.011 local terms energy: -252.042175 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -74.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -715.084799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.084799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.084799 (E_RNA) where: Base-Base interactions energy: -488.186 where: short stacking energy: -215.352 Base-Backbone interact. energy: -0.425 local terms energy: -226.473096 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -32.255 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: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -703.316493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.316493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.316493 (E_RNA) where: Base-Base interactions energy: -473.607 where: short stacking energy: -206.449 Base-Backbone interact. energy: -0.236 local terms energy: -229.473588 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -59.490 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -701.377572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.377572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.377572 (E_RNA) where: Base-Base interactions energy: -478.042 where: short stacking energy: -218.940 Base-Backbone interact. energy: -0.537 local terms energy: -222.797827 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -71.292 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: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -565.578029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.578029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578029 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.646 local terms energy: -194.523332 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -513.940489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.940489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.940489 (E_RNA) where: Base-Base interactions energy: -341.836 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.787 local terms energy: -171.318047 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -434.782200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.782200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.782200 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -127.207 Base-Backbone interact. energy: -0.158 local terms energy: -174.209295 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -354.358757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.358757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.358757 (E_RNA) where: Base-Base interactions energy: -202.190 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.891 local terms energy: -151.277171 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -325.073787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.073787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.073787 (E_RNA) where: Base-Base interactions energy: -185.115 where: short stacking energy: -112.906 Base-Backbone interact. energy: -1.620 local terms energy: -138.338494 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -18.988 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: 410 Temperature: 1.350000 Total energy: -206.838073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.838073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.838073 (E_RNA) where: Base-Base interactions energy: -86.270 where: short stacking energy: -82.626 Base-Backbone interact. energy: 0.682 local terms energy: -121.249821 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -752.154425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.154425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.154425 (E_RNA) where: Base-Base interactions energy: -509.701 where: short stacking energy: -229.206 Base-Backbone interact. energy: -0.610 local terms energy: -241.843803 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -73.502 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: 411 Temperature: 0.950000 Total energy: -728.232041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.232041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.232041 (E_RNA) where: Base-Base interactions energy: -494.383 where: short stacking energy: -218.108 Base-Backbone interact. energy: -1.007 local terms energy: -232.841746 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -36.576 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: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -685.324958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.324958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.324958 (E_RNA) where: Base-Base interactions energy: -475.938 where: short stacking energy: -211.009 Base-Backbone interact. energy: -1.006 local terms energy: -208.380758 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -703.759169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.759169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.759169 (E_RNA) where: Base-Base interactions energy: -493.896 where: short stacking energy: -211.911 Base-Backbone interact. energy: -1.075 local terms energy: -208.788582 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -28.427 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: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -595.672459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672459 (E_RNA) where: Base-Base interactions energy: -393.356 where: short stacking energy: -177.478 Base-Backbone interact. energy: 2.136 local terms energy: -204.452836 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -542.651536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.651536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651536 (E_RNA) where: Base-Base interactions energy: -336.593 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.365 local terms energy: -205.693948 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -396.696909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.696909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.696909 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -114.273 Base-Backbone interact. energy: 0.653 local terms energy: -126.743596 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -308.822668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.822668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.822668 (E_RNA) where: Base-Base interactions energy: -154.578 where: short stacking energy: -76.706 Base-Backbone interact. energy: -0.804 local terms energy: -153.440600 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -2.246 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -296.917108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.917108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.917108 (E_RNA) where: Base-Base interactions energy: -162.876 where: short stacking energy: -89.854 Base-Backbone interact. energy: -0.336 local terms energy: -133.704728 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -242.419666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.419666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.419666 (E_RNA) where: Base-Base interactions energy: -98.740 where: short stacking energy: -70.471 Base-Backbone interact. energy: -1.077 local terms energy: -142.603013 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -722.133137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.133137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.133137 (E_RNA) where: Base-Base interactions energy: -482.880 where: short stacking energy: -199.990 Base-Backbone interact. energy: -0.258 local terms energy: -238.995168 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -54.913 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -729.239266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.239266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.239266 (E_RNA) where: Base-Base interactions energy: -491.952 where: short stacking energy: -219.791 Base-Backbone interact. energy: -1.174 local terms energy: -236.113228 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -734.840019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.840019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.840019 (E_RNA) where: Base-Base interactions energy: -497.522 where: short stacking energy: -237.038 Base-Backbone interact. energy: 0.820 local terms energy: -238.137427 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -76.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -702.473115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.473115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.473115 (E_RNA) where: Base-Base interactions energy: -475.446 where: short stacking energy: -221.002 Base-Backbone interact. energy: 1.040 local terms energy: -228.066268 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -26.746 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -597.925032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925032 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -185.205 Base-Backbone interact. energy: -0.399 local terms energy: -206.031835 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -39.761 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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -545.652010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.652010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.652010 (E_RNA) where: Base-Base interactions energy: -357.533 where: short stacking energy: -160.018 Base-Backbone interact. energy: 0.173 local terms energy: -188.292050 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -442.827355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.827355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.827355 (E_RNA) where: Base-Base interactions energy: -294.467 where: short stacking energy: -141.138 Base-Backbone interact. energy: 0.642 local terms energy: -149.002587 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -340.037949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.037949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.037949 (E_RNA) where: Base-Base interactions energy: -192.022 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.693 local terms energy: -147.322973 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -300.569413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.569413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.569413 (E_RNA) where: Base-Base interactions energy: -168.725 where: short stacking energy: -83.823 Base-Backbone interact. energy: -0.918 local terms energy: -130.925513 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -6.996 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -244.009323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.009323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.009323 (E_RNA) where: Base-Base interactions energy: -121.183 where: short stacking energy: -60.390 Base-Backbone interact. energy: -0.386 local terms energy: -122.439974 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: 4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -718.102796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.102796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.102796 (E_RNA) where: Base-Base interactions energy: -485.090 where: short stacking energy: -214.001 Base-Backbone interact. energy: -0.752 local terms energy: -232.260804 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -725.799328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.799328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.799328 (E_RNA) where: Base-Base interactions energy: -498.766 where: short stacking energy: -207.242 Base-Backbone interact. energy: -0.555 local terms energy: -226.479127 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -717.193480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.193480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.193480 (E_RNA) where: Base-Base interactions energy: -493.156 where: short stacking energy: -226.997 Base-Backbone interact. energy: -0.210 local terms energy: -223.826672 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -71.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -687.908528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.908528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.908528 (E_RNA) where: Base-Base interactions energy: -461.985 where: short stacking energy: -194.474 Base-Backbone interact. energy: -0.416 local terms energy: -225.508318 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -644.311239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.311239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.311239 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -200.509 Base-Backbone interact. energy: -0.225 local terms energy: -217.123901 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -527.629416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.629416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629416 (E_RNA) where: Base-Base interactions energy: -352.398 where: short stacking energy: -155.900 Base-Backbone interact. energy: -1.230 local terms energy: -174.001216 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -460.270285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.270285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.270285 (E_RNA) where: Base-Base interactions energy: -285.769 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.561 local terms energy: -173.939884 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -36.768 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -332.551855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551855 (E_RNA) where: Base-Base interactions energy: -179.610 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.330 local terms energy: -152.612322 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -18.234 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: 413 Temperature: 1.300000 Total energy: -287.132964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.132964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.132964 (E_RNA) where: Base-Base interactions energy: -159.376 where: short stacking energy: -84.815 Base-Backbone interact. energy: -1.029 local terms energy: -126.727469 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -199.074074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.074074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.074074 (E_RNA) where: Base-Base interactions energy: -80.441 where: short stacking energy: -56.390 Base-Backbone interact. energy: -2.618 local terms energy: -116.015028 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: 4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -755.884289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.884289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.884289 (E_RNA) where: Base-Base interactions energy: -520.539 where: short stacking energy: -212.066 Base-Backbone interact. energy: -0.588 local terms energy: -234.756901 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -715.395298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.395298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.395298 (E_RNA) where: Base-Base interactions energy: -482.540 where: short stacking energy: -205.597 Base-Backbone interact. energy: -1.065 local terms energy: -231.789949 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -732.925246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.925246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.925246 (E_RNA) where: Base-Base interactions energy: -484.936 where: short stacking energy: -234.108 Base-Backbone interact. energy: -0.497 local terms energy: -247.492140 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -75.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -696.351335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.351335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.351335 (E_RNA) where: Base-Base interactions energy: -455.327 where: short stacking energy: -212.925 Base-Backbone interact. energy: 0.455 local terms energy: -241.479396 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -68.151 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -638.455429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.455429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.455429 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -204.066 Base-Backbone interact. energy: 0.249 local terms energy: -193.648307 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -59.415 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -548.198504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198504 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.846 local terms energy: -185.824594 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -31.183 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: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -494.149712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.149712 (E_RNA) where: Base-Base interactions energy: -314.159 where: short stacking energy: -146.807 Base-Backbone interact. energy: 1.161 local terms energy: -181.151046 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -353.944484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.944484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.944484 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.733 local terms energy: -164.303305 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -11.662 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: 414 Temperature: 1.300000 Total energy: -304.430603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.430603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.430603 (E_RNA) where: Base-Base interactions energy: -170.419 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.246 local terms energy: -133.765230 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -6.177 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -244.681954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.681954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.681954 (E_RNA) where: Base-Base interactions energy: -115.999 where: short stacking energy: -57.172 Base-Backbone interact. energy: 0.104 local terms energy: -128.786565 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: 5.765 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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -740.038485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.038485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.038485 (E_RNA) where: Base-Base interactions energy: -500.360 where: short stacking energy: -230.867 Base-Backbone interact. energy: -0.436 local terms energy: -239.242545 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -724.934824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.934824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.934824 (E_RNA) where: Base-Base interactions energy: -498.747 where: short stacking energy: -209.754 Base-Backbone interact. energy: -0.009 local terms energy: -226.179116 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -746.201949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.201949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.201949 (E_RNA) where: Base-Base interactions energy: -495.214 where: short stacking energy: -230.567 Base-Backbone interact. energy: -0.055 local terms energy: -250.933454 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -75.515 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -697.707185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.707185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.707185 (E_RNA) where: Base-Base interactions energy: -481.751 where: short stacking energy: -225.591 Base-Backbone interact. energy: -0.435 local terms energy: -215.521510 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -71.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -642.615987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.615987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.615987 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -206.240 Base-Backbone interact. energy: -0.962 local terms energy: -193.455005 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -537.583302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.583302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583302 (E_RNA) where: Base-Base interactions energy: -350.744 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.932 local terms energy: -185.907231 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -451.119437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.119437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119437 (E_RNA) where: Base-Base interactions energy: -276.870 where: short stacking energy: -134.745 Base-Backbone interact. energy: 0.707 local terms energy: -174.956570 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -338.207809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.207809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.207809 (E_RNA) where: Base-Base interactions energy: -177.844 where: short stacking energy: -95.910 Base-Backbone interact. energy: -0.160 local terms energy: -160.203885 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -305.049015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.049015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.049015 (E_RNA) where: Base-Base interactions energy: -172.573 where: short stacking energy: -85.615 Base-Backbone interact. energy: -0.976 local terms energy: -131.499899 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -251.131647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.131647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.131647 (E_RNA) where: Base-Base interactions energy: -125.676 where: short stacking energy: -60.474 Base-Backbone interact. energy: -1.150 local terms energy: -124.305165 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: 1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -730.818465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.818465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.818465 (E_RNA) where: Base-Base interactions energy: -510.436 where: short stacking energy: -227.385 Base-Backbone interact. energy: 1.262 local terms energy: -221.644368 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -59.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -713.263205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.263205 (E_RNA) where: Base-Base interactions energy: -486.008 where: short stacking energy: -203.944 Base-Backbone interact. energy: -0.359 local terms energy: -226.895888 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -732.982604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.982604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.982604 (E_RNA) where: Base-Base interactions energy: -490.128 where: short stacking energy: -233.280 Base-Backbone interact. energy: -0.047 local terms energy: -242.807735 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -33.957 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: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -672.533427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.533427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.533427 (E_RNA) where: Base-Base interactions energy: -454.084 where: short stacking energy: -201.298 Base-Backbone interact. energy: 0.032 local terms energy: -218.481062 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -655.322408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.322408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.322408 (E_RNA) where: Base-Base interactions energy: -457.871 where: short stacking energy: -201.755 Base-Backbone interact. energy: -0.172 local terms energy: -197.279964 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -59.852 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: 416 Temperature: 1.150000 Total energy: -537.399662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.399662 (E_RNA) where: Base-Base interactions energy: -356.285 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.402 local terms energy: -180.712616 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -446.164743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.164743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.164743 (E_RNA) where: Base-Base interactions energy: -287.649 where: short stacking energy: -143.497 Base-Backbone interact. energy: -1.808 local terms energy: -156.707589 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -369.422757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.422757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.422757 (E_RNA) where: Base-Base interactions energy: -186.658 where: short stacking energy: -116.866 Base-Backbone interact. energy: 1.237 local terms energy: -184.001912 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -22.283 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -343.175432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.175432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.175432 (E_RNA) where: Base-Base interactions energy: -195.868 where: short stacking energy: -107.206 Base-Backbone interact. energy: -3.004 local terms energy: -144.302876 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -229.243805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.243805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.243805 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -84.992 Base-Backbone interact. energy: -1.073 local terms energy: -103.306196 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -743.637154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.637154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.637154 (E_RNA) where: Base-Base interactions energy: -514.620 where: short stacking energy: -210.124 Base-Backbone interact. energy: -1.513 local terms energy: -227.504468 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -59.002 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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -726.827047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.827047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.827047 (E_RNA) where: Base-Base interactions energy: -489.950 where: short stacking energy: -213.340 Base-Backbone interact. energy: -0.883 local terms energy: -235.993599 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -66.653 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -721.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.149362 (E_RNA) where: Base-Base interactions energy: -485.900 where: short stacking energy: -236.614 Base-Backbone interact. energy: -1.101 local terms energy: -234.148397 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -71.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -699.915007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.915007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.915007 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -214.400 Base-Backbone interact. energy: -1.459 local terms energy: -224.993222 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -62.808 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: 417 Temperature: 1.100000 Total energy: -686.351739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.351739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.351739 (E_RNA) where: Base-Base interactions energy: -465.604 where: short stacking energy: -204.099 Base-Backbone interact. energy: -0.850 local terms energy: -219.897779 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -59.090 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -552.088767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088767 (E_RNA) where: Base-Base interactions energy: -365.073 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.870 local terms energy: -186.145439 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -37.494 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -445.160442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.160442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.160442 (E_RNA) where: Base-Base interactions energy: -270.220 where: short stacking energy: -134.113 Base-Backbone interact. energy: 2.648 local terms energy: -177.587660 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -337.361371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.361371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.361371 (E_RNA) where: Base-Base interactions energy: -182.358 where: short stacking energy: -101.498 Base-Backbone interact. energy: 0.521 local terms energy: -155.524641 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -19.428 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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -322.818539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.818539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.818539 (E_RNA) where: Base-Base interactions energy: -179.283 where: short stacking energy: -107.581 Base-Backbone interact. energy: -1.571 local terms energy: -141.965061 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -179.670132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.670132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.670132 (E_RNA) where: Base-Base interactions energy: -60.734 where: short stacking energy: -37.147 Base-Backbone interact. energy: 0.829 local terms energy: -119.765873 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: 13.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -740.823312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.823312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.823312 (E_RNA) where: Base-Base interactions energy: -496.188 where: short stacking energy: -217.284 Base-Backbone interact. energy: -0.121 local terms energy: -244.514448 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -726.547458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.547458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.547458 (E_RNA) where: Base-Base interactions energy: -492.665 where: short stacking energy: -209.765 Base-Backbone interact. energy: -0.933 local terms energy: -232.949378 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -717.948720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.948720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.948720 (E_RNA) where: Base-Base interactions energy: -478.873 where: short stacking energy: -225.539 Base-Backbone interact. energy: -0.530 local terms energy: -238.544946 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -696.088016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.088016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.088016 (E_RNA) where: Base-Base interactions energy: -475.750 where: short stacking energy: -207.367 Base-Backbone interact. energy: -0.050 local terms energy: -220.287924 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -663.178400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.178400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.178400 (E_RNA) where: Base-Base interactions energy: -454.987 where: short stacking energy: -209.582 Base-Backbone interact. energy: -0.889 local terms energy: -207.301795 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -63.908 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -562.266545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.266545 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.509 local terms energy: -195.055765 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -476.512063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.512063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.512063 (E_RNA) where: Base-Base interactions energy: -301.370 where: short stacking energy: -142.462 Base-Backbone interact. energy: 0.603 local terms energy: -175.744889 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -28.219 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -345.295240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.295240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.295240 (E_RNA) where: Base-Base interactions energy: -173.387 where: short stacking energy: -100.209 Base-Backbone interact. energy: -1.944 local terms energy: -169.964505 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -322.819897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819897 (E_RNA) where: Base-Base interactions energy: -167.417 where: short stacking energy: -98.762 Base-Backbone interact. energy: -0.057 local terms energy: -155.346084 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -194.745549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.745549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.745549 (E_RNA) where: Base-Base interactions energy: -79.235 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.337 local terms energy: -115.173525 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -747.637293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.637293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.637293 (E_RNA) where: Base-Base interactions energy: -511.673 where: short stacking energy: -217.038 Base-Backbone interact. energy: 0.444 local terms energy: -236.408287 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -66.641 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: 419 Temperature: 0.950000 Total energy: -721.575952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.575952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.575952 (E_RNA) where: Base-Base interactions energy: -500.311 where: short stacking energy: -210.856 Base-Backbone interact. energy: -1.052 local terms energy: -220.212221 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -38.053 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -676.774316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.774316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.774316 (E_RNA) where: Base-Base interactions energy: -442.432 where: short stacking energy: -203.608 Base-Backbone interact. energy: -0.191 local terms energy: -234.151127 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -708.845691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.845691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.845691 (E_RNA) where: Base-Base interactions energy: -478.737 where: short stacking energy: -208.839 Base-Backbone interact. energy: -0.277 local terms energy: -229.831883 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -620.933136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.933136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.933136 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -190.464 Base-Backbone interact. energy: -0.426 local terms energy: -215.325100 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -54.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -603.707995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707995 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -176.766 Base-Backbone interact. energy: -0.863 local terms energy: -194.987407 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -450.607040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.607040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.607040 (E_RNA) where: Base-Base interactions energy: -288.989 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.214 local terms energy: -161.403749 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -358.982824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.982824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.982824 (E_RNA) where: Base-Base interactions energy: -200.637 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.484 local terms energy: -157.862424 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -314.693526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.693526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.693526 (E_RNA) where: Base-Base interactions energy: -169.511 where: short stacking energy: -105.490 Base-Backbone interact. energy: -0.690 local terms energy: -144.492051 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -180.150449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.150449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.150449 (E_RNA) where: Base-Base interactions energy: -62.852 where: short stacking energy: -50.243 Base-Backbone interact. energy: 3.744 local terms energy: -121.042265 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -741.909481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.909481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.909481 (E_RNA) where: Base-Base interactions energy: -511.509 where: short stacking energy: -231.181 Base-Backbone interact. energy: -2.201 local terms energy: -228.199668 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -62.134 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -721.342069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.342069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.342069 (E_RNA) where: Base-Base interactions energy: -484.788 where: short stacking energy: -215.145 Base-Backbone interact. energy: -0.292 local terms energy: -236.262459 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -65.215 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -736.974063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.974063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.974063 (E_RNA) where: Base-Base interactions energy: -503.541 where: short stacking energy: -237.445 Base-Backbone interact. energy: -0.070 local terms energy: -233.362777 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -74.500 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -695.256910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.256910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.256910 (E_RNA) where: Base-Base interactions energy: -476.421 where: short stacking energy: -223.674 Base-Backbone interact. energy: -0.111 local terms energy: -218.724920 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -623.184082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.184082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.184082 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -183.498 Base-Backbone interact. energy: -1.346 local terms energy: -201.035105 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -55.867 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: 420 Temperature: 1.150000 Total energy: -629.535975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.535975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.535975 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -204.263 Base-Backbone interact. energy: -1.577 local terms energy: -204.022718 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -434.264529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.264529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.264529 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -114.162 Base-Backbone interact. energy: -2.126 local terms energy: -167.270705 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -353.006172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.006172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.006172 (E_RNA) where: Base-Base interactions energy: -195.112 where: short stacking energy: -112.180 Base-Backbone interact. energy: 3.367 local terms energy: -161.261105 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -20.911 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: 420 Temperature: 1.300000 Total energy: -214.070208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.070208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.070208 (E_RNA) where: Base-Base interactions energy: -86.626 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.267 local terms energy: -127.176988 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.513 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -300.384698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.384698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.384698 (E_RNA) where: Base-Base interactions energy: -157.401 where: short stacking energy: -88.874 Base-Backbone interact. energy: -1.679 local terms energy: -141.305168 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -746.196238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.196238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.196238 (E_RNA) where: Base-Base interactions energy: -508.047 where: short stacking energy: -214.586 Base-Backbone interact. energy: -0.740 local terms energy: -237.408728 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -55.529 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: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -737.913561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.913561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.913561 (E_RNA) where: Base-Base interactions energy: -505.891 where: short stacking energy: -222.807 Base-Backbone interact. energy: -0.302 local terms energy: -231.720545 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -70.116 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: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -709.136990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.136990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.136990 (E_RNA) where: Base-Base interactions energy: -474.357 where: short stacking energy: -220.081 Base-Backbone interact. energy: -1.005 local terms energy: -233.774912 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -65.892 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -648.533144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.533144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.533144 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -194.793 Base-Backbone interact. energy: 0.040 local terms energy: -211.909776 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -648.237697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.237697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.237697 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -208.329 Base-Backbone interact. energy: -0.061 local terms energy: -207.804392 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -61.605 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -639.624863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.624863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.624863 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -189.751 Base-Backbone interact. energy: -0.138 local terms energy: -206.757978 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -402.633366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.633366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.633366 (E_RNA) where: Base-Base interactions energy: -241.111 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.045 local terms energy: -161.477320 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -351.069536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.069536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.069536 (E_RNA) where: Base-Base interactions energy: -214.064 where: short stacking energy: -117.873 Base-Backbone interact. energy: 2.086 local terms energy: -139.090786 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -21.738 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: 421 Temperature: 1.300000 Total energy: -216.521193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.521193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.521193 (E_RNA) where: Base-Base interactions energy: -85.158 where: short stacking energy: -75.535 Base-Backbone interact. energy: 0.617 local terms energy: -131.979558 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -306.159705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.159705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.159705 (E_RNA) where: Base-Base interactions energy: -180.837 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.430 local terms energy: -124.893264 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -745.531533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.531533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.531533 (E_RNA) where: Base-Base interactions energy: -513.464 where: short stacking energy: -231.642 Base-Backbone interact. energy: -0.604 local terms energy: -231.462809 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -60.011 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -726.718932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.718932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.718932 (E_RNA) where: Base-Base interactions energy: -494.402 where: short stacking energy: -195.302 Base-Backbone interact. energy: -0.323 local terms energy: -231.993958 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -58.174 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -700.908289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.908289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.908289 (E_RNA) where: Base-Base interactions energy: -466.758 where: short stacking energy: -207.303 Base-Backbone interact. energy: -0.136 local terms energy: -234.014488 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -65.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -654.747390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.747390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.747390 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -209.218 Base-Backbone interact. energy: -0.262 local terms energy: -213.009988 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -663.128424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.128424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.128424 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -214.922 Base-Backbone interact. energy: -2.416 local terms energy: -224.183971 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -605.255929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255929 (E_RNA) where: Base-Base interactions energy: -380.228 where: short stacking energy: -179.279 Base-Backbone interact. energy: -0.572 local terms energy: -224.456524 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -436.771563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.771563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.771563 (E_RNA) where: Base-Base interactions energy: -275.997 where: short stacking energy: -123.457 Base-Backbone interact. energy: 1.675 local terms energy: -162.449429 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -362.610272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.610272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.610272 (E_RNA) where: Base-Base interactions energy: -216.550 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.060 local terms energy: -145.999905 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -19.069 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: 422 Temperature: 1.300000 Total energy: -328.129934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.129934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.129934 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -101.327 Base-Backbone interact. energy: -0.126 local terms energy: -150.608472 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -214.040464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.040464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.040464 (E_RNA) where: Base-Base interactions energy: -103.749 where: short stacking energy: -64.373 Base-Backbone interact. energy: 0.100 local terms energy: -110.391287 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: 1.008 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -743.144114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.144114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.144114 (E_RNA) where: Base-Base interactions energy: -505.702 where: short stacking energy: -223.487 Base-Backbone interact. energy: -0.729 local terms energy: -236.713173 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -698.508508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.508508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.508508 (E_RNA) where: Base-Base interactions energy: -471.297 where: short stacking energy: -213.912 Base-Backbone interact. energy: -0.285 local terms energy: -226.926202 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -694.075388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.075388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.075388 (E_RNA) where: Base-Base interactions energy: -484.372 where: short stacking energy: -194.085 Base-Backbone interact. energy: -0.321 local terms energy: -209.382614 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -656.643327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.643327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.643327 (E_RNA) where: Base-Base interactions energy: -457.283 where: short stacking energy: -208.048 Base-Backbone interact. energy: -0.831 local terms energy: -198.530042 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -30.264 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: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -629.242792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.242792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.242792 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -185.860 Base-Backbone interact. energy: -0.795 local terms energy: -222.960923 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -589.550749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.550749 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -174.002 Base-Backbone interact. energy: 0.534 local terms energy: -196.077509 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -411.420893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.420893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.420893 (E_RNA) where: Base-Base interactions energy: -248.329 where: short stacking energy: -120.310 Base-Backbone interact. energy: -0.522 local terms energy: -162.570264 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -341.550851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.550851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.550851 (E_RNA) where: Base-Base interactions energy: -193.289 where: short stacking energy: -93.444 Base-Backbone interact. energy: -1.023 local terms energy: -147.238617 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -339.856828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.856828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.856828 (E_RNA) where: Base-Base interactions energy: -188.667 where: short stacking energy: -91.659 Base-Backbone interact. energy: 1.415 local terms energy: -152.604690 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -202.185930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.185930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.185930 (E_RNA) where: Base-Base interactions energy: -72.161 where: short stacking energy: -68.812 Base-Backbone interact. energy: 3.577 local terms energy: -133.601390 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -761.992697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.992697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.992697 (E_RNA) where: Base-Base interactions energy: -512.391 where: short stacking energy: -237.831 Base-Backbone interact. energy: -0.930 local terms energy: -248.672542 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -72.226 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -720.997885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.997885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.997885 (E_RNA) where: Base-Base interactions energy: -485.182 where: short stacking energy: -223.789 Base-Backbone interact. energy: -0.334 local terms energy: -235.481875 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -722.134413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.134413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.134413 (E_RNA) where: Base-Base interactions energy: -516.515 where: short stacking energy: -203.978 Base-Backbone interact. energy: -1.252 local terms energy: -204.367815 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -58.964 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -653.182906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.182906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.182906 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -192.702 Base-Backbone interact. energy: 2.171 local terms energy: -213.843745 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -616.001322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.001322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.001322 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -192.218 Base-Backbone interact. energy: -1.488 local terms energy: -198.522352 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.386 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: 424 Temperature: 1.150000 Total energy: -578.730160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730160 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -178.672 Base-Backbone interact. energy: 1.729 local terms energy: -191.821055 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -47.580 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: 424 Temperature: 1.200000 Total energy: -383.039527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.039527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.039527 (E_RNA) where: Base-Base interactions energy: -220.013 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.268 local terms energy: -162.758049 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -13.144 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -410.076003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.076003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.076003 (E_RNA) where: Base-Base interactions energy: -265.214 where: short stacking energy: -114.026 Base-Backbone interact. energy: -1.069 local terms energy: -143.793503 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -21.338 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -336.868669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.868669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.868669 (E_RNA) where: Base-Base interactions energy: -191.864 where: short stacking energy: -101.009 Base-Backbone interact. energy: 1.456 local terms energy: -146.460281 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -208.105649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.105649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.105649 (E_RNA) where: Base-Base interactions energy: -83.892 where: short stacking energy: -74.000 Base-Backbone interact. energy: 0.683 local terms energy: -124.896824 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -721.494319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.494319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.494319 (E_RNA) where: Base-Base interactions energy: -500.268 where: short stacking energy: -216.023 Base-Backbone interact. energy: -1.066 local terms energy: -220.160639 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -64.971 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -721.114090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.114090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.114090 (E_RNA) where: Base-Base interactions energy: -498.543 where: short stacking energy: -193.994 Base-Backbone interact. energy: -1.461 local terms energy: -221.110353 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -54.004 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -702.250321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.250321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.250321 (E_RNA) where: Base-Base interactions energy: -477.408 where: short stacking energy: -212.044 Base-Backbone interact. energy: -0.351 local terms energy: -224.491194 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -664.644347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.644347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.644347 (E_RNA) where: Base-Base interactions energy: -448.925 where: short stacking energy: -189.539 Base-Backbone interact. energy: -0.015 local terms energy: -215.704747 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -623.829719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.829719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.829719 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -192.158 Base-Backbone interact. energy: -1.383 local terms energy: -200.932612 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -632.607627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.607627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.607627 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -189.405 Base-Backbone interact. energy: -0.727 local terms energy: -197.618064 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -390.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.004858 (E_RNA) where: Base-Base interactions energy: -243.033 where: short stacking energy: -111.910 Base-Backbone interact. energy: 0.306 local terms energy: -147.277009 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -409.801609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.801609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.801609 (E_RNA) where: Base-Base interactions energy: -242.073 where: short stacking energy: -110.351 Base-Backbone interact. energy: -2.950 local terms energy: -164.778988 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -13.596 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: 425 Temperature: 1.300000 Total energy: -335.216178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.216178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.216178 (E_RNA) where: Base-Base interactions energy: -187.538 where: short stacking energy: -98.090 Base-Backbone interact. energy: 0.688 local terms energy: -148.365990 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -24.855 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: 425 Temperature: 1.350000 Total energy: -207.100898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.100898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.100898 (E_RNA) where: Base-Base interactions energy: -89.614 where: short stacking energy: -60.757 Base-Backbone interact. energy: -0.535 local terms energy: -116.951441 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -754.379450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.379450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.379450 (E_RNA) where: Base-Base interactions energy: -510.704 where: short stacking energy: -219.212 Base-Backbone interact. energy: -1.279 local terms energy: -242.396350 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -67.226 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: 426 Temperature: 0.950000 Total energy: -730.462670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.462670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.462670 (E_RNA) where: Base-Base interactions energy: -482.013 where: short stacking energy: -218.127 Base-Backbone interact. energy: -0.220 local terms energy: -248.229767 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -696.768844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.768844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.768844 (E_RNA) where: Base-Base interactions energy: -473.845 where: short stacking energy: -217.648 Base-Backbone interact. energy: -0.562 local terms energy: -222.362133 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -633.817366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.817366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.817366 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -187.462 Base-Backbone interact. energy: -1.210 local terms energy: -215.793447 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -652.933405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.933405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.933405 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -187.175 Base-Backbone interact. energy: -0.266 local terms energy: -215.060089 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -62.793 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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -603.328135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328135 (E_RNA) where: Base-Base interactions energy: -406.316 where: short stacking energy: -183.997 Base-Backbone interact. energy: -0.588 local terms energy: -196.424729 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -363.472314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.472314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472314 (E_RNA) where: Base-Base interactions energy: -224.752 where: short stacking energy: -98.639 Base-Backbone interact. energy: -1.173 local terms energy: -137.547704 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -419.180278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.180278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180278 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.814 local terms energy: -155.716096 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -18.156 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: 426 Temperature: 1.300000 Total energy: -314.742203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.742203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.742203 (E_RNA) where: Base-Base interactions energy: -165.224 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.468 local terms energy: -149.050861 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -3.088 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: 426 Temperature: 1.350000 Total energy: -200.396602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.396602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.396602 (E_RNA) where: Base-Base interactions energy: -63.129 where: short stacking energy: -56.515 Base-Backbone interact. energy: -0.653 local terms energy: -136.615168 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -766.757045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.757045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.757045 (E_RNA) where: Base-Base interactions energy: -516.979 where: short stacking energy: -232.098 Base-Backbone interact. energy: -0.487 local terms energy: -249.291046 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -69.344 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: 427 Temperature: 0.950000 Total energy: -727.289010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.289010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.289010 (E_RNA) where: Base-Base interactions energy: -506.698 where: short stacking energy: -228.896 Base-Backbone interact. energy: 1.570 local terms energy: -222.161759 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -63.666 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -712.303861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.303861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.303861 (E_RNA) where: Base-Base interactions energy: -474.439 where: short stacking energy: -221.682 Base-Backbone interact. energy: -0.765 local terms energy: -237.099678 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -683.234900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.234900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.234900 (E_RNA) where: Base-Base interactions energy: -459.839 where: short stacking energy: -202.157 Base-Backbone interact. energy: -2.128 local terms energy: -221.267537 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -58.163 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -631.982687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.982687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.982687 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -185.604 Base-Backbone interact. energy: -1.363 local terms energy: -205.181729 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -614.311342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.311342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.311342 (E_RNA) where: Base-Base interactions energy: -402.738 where: short stacking energy: -198.710 Base-Backbone interact. energy: -0.108 local terms energy: -211.465668 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -37.251 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -376.757796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.757796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.757796 (E_RNA) where: Base-Base interactions energy: -217.491 where: short stacking energy: -108.504 Base-Backbone interact. energy: -0.466 local terms energy: -158.800516 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -389.078256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.078256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.078256 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -114.842 Base-Backbone interact. energy: 1.254 local terms energy: -138.681877 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -13.480 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: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -302.537680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.537680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.537680 (E_RNA) where: Base-Base interactions energy: -169.237 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.558 local terms energy: -132.742810 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -197.233506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.233506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.233506 (E_RNA) where: Base-Base interactions energy: -85.447 where: short stacking energy: -78.504 Base-Backbone interact. energy: 5.091 local terms energy: -116.877184 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -747.257618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.257618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.257618 (E_RNA) where: Base-Base interactions energy: -520.393 where: short stacking energy: -243.489 Base-Backbone interact. energy: -0.700 local terms energy: -226.164772 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -739.827430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.827430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.827430 (E_RNA) where: Base-Base interactions energy: -501.250 where: short stacking energy: -200.280 Base-Backbone interact. energy: -0.276 local terms energy: -238.300946 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -694.229516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.229516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.229516 (E_RNA) where: Base-Base interactions energy: -470.093 where: short stacking energy: -217.078 Base-Backbone interact. energy: -0.486 local terms energy: -223.650284 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -701.278074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.278074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.278074 (E_RNA) where: Base-Base interactions energy: -467.540 where: short stacking energy: -211.569 Base-Backbone interact. energy: -0.352 local terms energy: -233.386223 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -70.281 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: 428 Temperature: 1.100000 Total energy: -631.761854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.761854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.761854 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -188.811 Base-Backbone interact. energy: -0.168 local terms energy: -218.899076 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -34.239 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -639.039907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.039907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.039907 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -191.693 Base-Backbone interact. energy: 2.118 local terms energy: -211.683405 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -64.310 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -427.049024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.049024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.049024 (E_RNA) where: Base-Base interactions energy: -251.917 where: short stacking energy: -112.266 Base-Backbone interact. energy: -0.374 local terms energy: -174.757753 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -333.613073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.613073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.613073 (E_RNA) where: Base-Base interactions energy: -192.043 where: short stacking energy: -101.235 Base-Backbone interact. energy: 2.554 local terms energy: -144.123997 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -12.168 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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -307.971252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.971252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.971252 (E_RNA) where: Base-Base interactions energy: -169.363 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.109 local terms energy: -138.499588 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -201.435841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.435841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.435841 (E_RNA) where: Base-Base interactions energy: -75.592 where: short stacking energy: -63.517 Base-Backbone interact. energy: -0.476 local terms energy: -125.367426 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -762.467645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.467645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.467645 (E_RNA) where: Base-Base interactions energy: -512.171 where: short stacking energy: -231.693 Base-Backbone interact. energy: 0.965 local terms energy: -251.261656 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -741.084795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.084795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.084795 (E_RNA) where: Base-Base interactions energy: -486.442 where: short stacking energy: -217.209 Base-Backbone interact. energy: -1.351 local terms energy: -253.291735 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -35.618 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -716.197053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.197053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.197053 (E_RNA) where: Base-Base interactions energy: -483.680 where: short stacking energy: -231.918 Base-Backbone interact. energy: 0.362 local terms energy: -232.878854 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -663.550452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.550452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.550452 (E_RNA) where: Base-Base interactions energy: -450.904 where: short stacking energy: -202.737 Base-Backbone interact. energy: -0.877 local terms energy: -211.769976 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -59.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -694.685001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.685001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.685001 (E_RNA) where: Base-Base interactions energy: -482.071 where: short stacking energy: -207.599 Base-Backbone interact. energy: 1.954 local terms energy: -214.568296 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -629.596434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.596434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.596434 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -182.500 Base-Backbone interact. energy: -0.019 local terms energy: -205.997181 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -403.622994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.622994 (E_RNA) where: Base-Base interactions energy: -241.589 where: short stacking energy: -143.044 Base-Backbone interact. energy: -2.387 local terms energy: -159.646842 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -360.067884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.067884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.067884 (E_RNA) where: Base-Base interactions energy: -204.890 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.427 local terms energy: -154.750541 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -17.310 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -321.733509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.733509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.733509 (E_RNA) where: Base-Base interactions energy: -187.553 where: short stacking energy: -96.342 Base-Backbone interact. energy: 0.726 local terms energy: -134.906838 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -198.237312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.237312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.237312 (E_RNA) where: Base-Base interactions energy: -68.253 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.866 local terms energy: -129.117529 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -743.100192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.100192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.100192 (E_RNA) where: Base-Base interactions energy: -515.832 where: short stacking energy: -231.548 Base-Backbone interact. energy: -0.492 local terms energy: -226.776032 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -65.382 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: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -739.258519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.258519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.258519 (E_RNA) where: Base-Base interactions energy: -499.547 where: short stacking energy: -214.601 Base-Backbone interact. energy: -2.013 local terms energy: -237.698442 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -703.096158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.096158 (E_RNA) where: Base-Base interactions energy: -468.292 where: short stacking energy: -213.470 Base-Backbone interact. energy: 0.195 local terms energy: -234.998655 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -28.654 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -653.589979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.589979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.589979 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -199.051 Base-Backbone interact. energy: -0.967 local terms energy: -222.882069 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -676.254296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.254296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.254296 (E_RNA) where: Base-Base interactions energy: -454.018 where: short stacking energy: -205.560 Base-Backbone interact. energy: -0.333 local terms energy: -221.903068 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -63.082 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: 430 Temperature: 1.150000 Total energy: -620.567707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.567707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.567707 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -184.754 Base-Backbone interact. energy: -1.058 local terms energy: -205.908446 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -57.167 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -364.017597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.017597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.017597 (E_RNA) where: Base-Base interactions energy: -199.842 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.483 local terms energy: -163.691707 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -374.495379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.495379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.495379 (E_RNA) where: Base-Base interactions energy: -230.355 where: short stacking energy: -110.231 Base-Backbone interact. energy: 1.552 local terms energy: -145.692157 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -331.641033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.641033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.641033 (E_RNA) where: Base-Base interactions energy: -181.718 where: short stacking energy: -85.082 Base-Backbone interact. energy: -0.614 local terms energy: -149.308691 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -209.226246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.226246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.226246 (E_RNA) where: Base-Base interactions energy: -75.651 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.176 local terms energy: -133.399161 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: 3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -744.443830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.443830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.443830 (E_RNA) where: Base-Base interactions energy: -503.837 where: short stacking energy: -210.731 Base-Backbone interact. energy: 0.372 local terms energy: -240.978095 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -736.605248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.605248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.605248 (E_RNA) where: Base-Base interactions energy: -508.151 where: short stacking energy: -197.673 Base-Backbone interact. energy: -1.211 local terms energy: -227.242956 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -60.977 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -691.103191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.103191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.103191 (E_RNA) where: Base-Base interactions energy: -464.420 where: short stacking energy: -209.502 Base-Backbone interact. energy: -1.224 local terms energy: -225.459293 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -640.931589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.931589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.931589 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -192.044 Base-Backbone interact. energy: -0.458 local terms energy: -208.441724 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -61.382 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: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -671.819015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.819015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.819015 (E_RNA) where: Base-Base interactions energy: -457.246 where: short stacking energy: -202.756 Base-Backbone interact. energy: -0.401 local terms energy: -214.171987 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -63.247 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -617.514904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.514904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.514904 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -168.718 Base-Backbone interact. energy: 1.079 local terms energy: -202.486798 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -373.903529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.903529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.903529 (E_RNA) where: Base-Base interactions energy: -205.350 where: short stacking energy: -113.364 Base-Backbone interact. energy: -0.526 local terms energy: -168.026978 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -18.850 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -359.290192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.290192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.290192 (E_RNA) where: Base-Base interactions energy: -196.457 where: short stacking energy: -107.078 Base-Backbone interact. energy: 1.352 local terms energy: -164.185324 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -296.648168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.648168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.648168 (E_RNA) where: Base-Base interactions energy: -158.964 where: short stacking energy: -76.733 Base-Backbone interact. energy: -3.101 local terms energy: -134.582879 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -193.987812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.987812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.987812 (E_RNA) where: Base-Base interactions energy: -67.738 where: short stacking energy: -50.007 Base-Backbone interact. energy: 0.869 local terms energy: -127.118755 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: 5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -748.487051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.487051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.487051 (E_RNA) where: Base-Base interactions energy: -512.332 where: short stacking energy: -231.380 Base-Backbone interact. energy: -0.773 local terms energy: -235.382034 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -751.007218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.007218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.007218 (E_RNA) where: Base-Base interactions energy: -514.206 where: short stacking energy: -204.806 Base-Backbone interact. energy: -0.299 local terms energy: -236.502631 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -698.252917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.252917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.252917 (E_RNA) where: Base-Base interactions energy: -470.363 where: short stacking energy: -206.437 Base-Backbone interact. energy: -1.318 local terms energy: -226.572323 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -631.764980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.764980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.764980 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -187.819 Base-Backbone interact. energy: -0.916 local terms energy: -210.952062 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -668.210908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.210908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.210908 (E_RNA) where: Base-Base interactions energy: -451.227 where: short stacking energy: -206.427 Base-Backbone interact. energy: -1.156 local terms energy: -215.827841 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -62.150 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: 432 Temperature: 1.150000 Total energy: -622.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.836572 (E_RNA) where: Base-Base interactions energy: -400.004 where: short stacking energy: -191.614 Base-Backbone interact. energy: -0.078 local terms energy: -222.754555 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -59.139 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: 432 Temperature: 1.200000 Total energy: -398.959787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.959787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.959787 (E_RNA) where: Base-Base interactions energy: -242.096 where: short stacking energy: -115.803 Base-Backbone interact. energy: 1.351 local terms energy: -158.215142 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -398.761253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.761253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.761253 (E_RNA) where: Base-Base interactions energy: -241.548 where: short stacking energy: -111.068 Base-Backbone interact. energy: 0.099 local terms energy: -157.311514 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -319.429417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.429417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.429417 (E_RNA) where: Base-Base interactions energy: -180.288 where: short stacking energy: -89.126 Base-Backbone interact. energy: 0.033 local terms energy: -139.174250 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -181.294428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.294428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.294428 (E_RNA) where: Base-Base interactions energy: -61.192 where: short stacking energy: -44.977 Base-Backbone interact. energy: 0.141 local terms energy: -120.243677 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: 6.500 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: 433 Temperature: 0.900000 Total energy: -745.776957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.776957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.776957 (E_RNA) where: Base-Base interactions energy: -500.824 where: short stacking energy: -224.512 Base-Backbone interact. energy: 2.474 local terms energy: -247.427012 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -64.422 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -746.936545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.936545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.936545 (E_RNA) where: Base-Base interactions energy: -521.338 where: short stacking energy: -225.180 Base-Backbone interact. energy: 1.122 local terms energy: -226.720686 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -64.922 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: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -688.186222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.186222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.186222 (E_RNA) where: Base-Base interactions energy: -466.339 where: short stacking energy: -215.776 Base-Backbone interact. energy: -0.080 local terms energy: -221.766899 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -65.305 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -706.658888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.658888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.658888 (E_RNA) where: Base-Base interactions energy: -472.261 where: short stacking energy: -218.127 Base-Backbone interact. energy: -0.030 local terms energy: -234.368043 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -69.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -621.871276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.871276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.871276 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -180.781 Base-Backbone interact. energy: -1.010 local terms energy: -200.679002 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -612.826334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.826334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.826334 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -183.964 Base-Backbone interact. energy: -0.820 local terms energy: -208.754899 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -27.097 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -433.039895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.039895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.039895 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -131.614 Base-Backbone interact. energy: 0.594 local terms energy: -169.559665 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -398.667845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.667845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.667845 (E_RNA) where: Base-Base interactions energy: -212.649 where: short stacking energy: -113.289 Base-Backbone interact. energy: -1.369 local terms energy: -184.649515 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -283.172959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.172959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.172959 (E_RNA) where: Base-Base interactions energy: -159.441 where: short stacking energy: -87.357 Base-Backbone interact. energy: -0.938 local terms energy: -122.794350 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -189.062036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.062036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.062036 (E_RNA) where: Base-Base interactions energy: -67.440 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.217 local terms energy: -121.404909 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: 8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -767.220036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.220036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.220036 (E_RNA) where: Base-Base interactions energy: -525.488 where: short stacking energy: -224.512 Base-Backbone interact. energy: -1.339 local terms energy: -240.392773 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -723.245197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.245197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.245197 (E_RNA) where: Base-Base interactions energy: -492.901 where: short stacking energy: -222.140 Base-Backbone interact. energy: 0.697 local terms energy: -231.040894 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -60.437 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -716.265210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.265210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.265210 (E_RNA) where: Base-Base interactions energy: -487.587 where: short stacking energy: -221.591 Base-Backbone interact. energy: -1.242 local terms energy: -227.436016 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -36.106 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -671.095319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.095319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.095319 (E_RNA) where: Base-Base interactions energy: -459.885 where: short stacking energy: -204.072 Base-Backbone interact. energy: -0.153 local terms energy: -211.057994 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -60.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -648.815359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.815359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.815359 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -195.878 Base-Backbone interact. energy: -0.490 local terms energy: -220.538013 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.110086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.110086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110086 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -170.230 Base-Backbone interact. energy: -1.337 local terms energy: -184.538649 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -40.665 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -429.019499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.019499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.019499 (E_RNA) where: Base-Base interactions energy: -264.901 where: short stacking energy: -132.242 Base-Backbone interact. energy: -0.886 local terms energy: -163.232957 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -369.975288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.975288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975288 (E_RNA) where: Base-Base interactions energy: -207.570 where: short stacking energy: -99.745 Base-Backbone interact. energy: -0.473 local terms energy: -161.933105 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -299.251353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.251353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.251353 (E_RNA) where: Base-Base interactions energy: -171.654 where: short stacking energy: -73.926 Base-Backbone interact. energy: 0.677 local terms energy: -128.274902 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: 3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -197.318451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.318451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.318451 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -60.540 Base-Backbone interact. energy: 1.262 local terms energy: -132.169549 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -758.710886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.710886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.710886 (E_RNA) where: Base-Base interactions energy: -522.743 where: short stacking energy: -211.413 Base-Backbone interact. energy: -0.848 local terms energy: -235.119380 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -748.388961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.388961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.388961 (E_RNA) where: Base-Base interactions energy: -514.848 where: short stacking energy: -242.763 Base-Backbone interact. energy: -0.529 local terms energy: -233.012241 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -713.444547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.444547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.444547 (E_RNA) where: Base-Base interactions energy: -482.783 where: short stacking energy: -215.897 Base-Backbone interact. energy: -0.224 local terms energy: -230.437728 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -56.332 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -661.521443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.521443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.521443 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -210.559 Base-Backbone interact. energy: -0.748 local terms energy: -221.366556 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -645.182261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.182261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.182261 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -204.618 Base-Backbone interact. energy: -0.846 local terms energy: -227.065245 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -570.217666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.217666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217666 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.180 local terms energy: -190.543363 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -454.859033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.859033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.859033 (E_RNA) where: Base-Base interactions energy: -266.932 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.064 local terms energy: -187.862816 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -337.541997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.541997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.541997 (E_RNA) where: Base-Base interactions energy: -188.949 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.877 local terms energy: -147.715025 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -357.230457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.230457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.230457 (E_RNA) where: Base-Base interactions energy: -221.641 where: short stacking energy: -95.939 Base-Backbone interact. energy: 0.411 local terms energy: -136.000995 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -182.255486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.255486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.255486 (E_RNA) where: Base-Base interactions energy: -62.270 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.473 local terms energy: -119.512378 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: 5.093 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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -774.576788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.576788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.576788 (E_RNA) where: Base-Base interactions energy: -528.868 where: short stacking energy: -240.332 Base-Backbone interact. energy: -0.614 local terms energy: -245.095254 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -75.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -726.717110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.717110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.717110 (E_RNA) where: Base-Base interactions energy: -499.388 where: short stacking energy: -220.805 Base-Backbone interact. energy: 0.456 local terms energy: -227.785251 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -35.116 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -720.307417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.307417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.307417 (E_RNA) where: Base-Base interactions energy: -494.337 where: short stacking energy: -219.092 Base-Backbone interact. energy: -0.875 local terms energy: -225.095672 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -64.722 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -653.294627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.294627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.294627 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -197.624 Base-Backbone interact. energy: -0.649 local terms energy: -209.974707 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -601.809462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809462 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -191.499 Base-Backbone interact. energy: -1.319 local terms energy: -207.823585 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -580.806359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806359 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.333 local terms energy: -197.815014 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -481.273509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.273509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.273509 (E_RNA) where: Base-Base interactions energy: -302.587 where: short stacking energy: -148.108 Base-Backbone interact. energy: 0.606 local terms energy: -179.292402 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -37.268 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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -387.917668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.917668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.917668 (E_RNA) where: Base-Base interactions energy: -219.606 where: short stacking energy: -100.837 Base-Backbone interact. energy: -2.097 local terms energy: -166.214343 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -324.919795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.919795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.919795 (E_RNA) where: Base-Base interactions energy: -186.861 where: short stacking energy: -95.587 Base-Backbone interact. energy: -0.817 local terms energy: -137.242023 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -238.316527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.316527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.316527 (E_RNA) where: Base-Base interactions energy: -109.109 where: short stacking energy: -74.013 Base-Backbone interact. energy: -1.057 local terms energy: -128.150375 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -761.547028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.547028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.547028 (E_RNA) where: Base-Base interactions energy: -512.390 where: short stacking energy: -244.316 Base-Backbone interact. energy: -0.265 local terms energy: -248.892408 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -735.705623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.705623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.705623 (E_RNA) where: Base-Base interactions energy: -515.769 where: short stacking energy: -235.559 Base-Backbone interact. energy: -0.620 local terms energy: -219.316591 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -707.320660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.320660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.320660 (E_RNA) where: Base-Base interactions energy: -494.469 where: short stacking energy: -221.440 Base-Backbone interact. energy: -0.142 local terms energy: -212.709773 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -623.703851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.703851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.703851 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -192.340 Base-Backbone interact. energy: -0.340 local terms energy: -197.676314 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -641.940603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.940603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.940603 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -205.297 Base-Backbone interact. energy: -0.164 local terms energy: -219.651198 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -27.657 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -604.075934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075934 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.333 local terms energy: -198.174375 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -52.841 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: 437 Temperature: 1.200000 Total energy: -464.132420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.132420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.132420 (E_RNA) where: Base-Base interactions energy: -280.748 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.270 local terms energy: -183.114380 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -357.736866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.736866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.736866 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -94.868 Base-Backbone interact. energy: -1.544 local terms energy: -166.989523 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -335.062383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.062383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.062383 (E_RNA) where: Base-Base interactions energy: -220.219 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.117 local terms energy: -114.726272 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -187.761192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.761192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.761192 (E_RNA) where: Base-Base interactions energy: -62.049 where: short stacking energy: -41.923 Base-Backbone interact. energy: 0.374 local terms energy: -126.086142 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: 11.283 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -752.238858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.238858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.238858 (E_RNA) where: Base-Base interactions energy: -521.043 where: short stacking energy: -232.744 Base-Backbone interact. energy: -0.034 local terms energy: -231.162037 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -67.168 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -749.764949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.764949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.764949 (E_RNA) where: Base-Base interactions energy: -520.314 where: short stacking energy: -228.116 Base-Backbone interact. energy: -0.637 local terms energy: -228.814146 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -709.588676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.588676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.588676 (E_RNA) where: Base-Base interactions energy: -474.332 where: short stacking energy: -205.085 Base-Backbone interact. energy: -0.755 local terms energy: -234.501422 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -658.456690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.456690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.456690 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -202.780 Base-Backbone interact. energy: -0.416 local terms energy: -226.707705 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -631.872276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.872276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.872276 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -181.314 Base-Backbone interact. energy: -1.024 local terms energy: -211.375512 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -49.758 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -646.787250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.787250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.787250 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -196.747 Base-Backbone interact. energy: -1.473 local terms energy: -228.558699 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -357.769802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.769802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.769802 (E_RNA) where: Base-Base interactions energy: -202.286 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.605 local terms energy: -154.878921 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -343.912450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.912450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.912450 (E_RNA) where: Base-Base interactions energy: -189.292 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.781 local terms energy: -153.840414 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -327.655041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.655041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.655041 (E_RNA) where: Base-Base interactions energy: -192.454 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.259 local terms energy: -134.942046 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -13.384 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: 438 Temperature: 1.350000 Total energy: -200.432697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.432697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.432697 (E_RNA) where: Base-Base interactions energy: -61.272 where: short stacking energy: -53.828 Base-Backbone interact. energy: 3.907 local terms energy: -143.068183 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: 0.201 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: 439 Temperature: 0.900000 Total energy: -758.397635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.397635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.397635 (E_RNA) where: Base-Base interactions energy: -513.254 where: short stacking energy: -232.979 Base-Backbone interact. energy: -1.720 local terms energy: -243.423474 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -64.564 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -751.018754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.018754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.018754 (E_RNA) where: Base-Base interactions energy: -504.246 where: short stacking energy: -225.401 Base-Backbone interact. energy: -1.209 local terms energy: -245.563199 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -69.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -731.288161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.288161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.288161 (E_RNA) where: Base-Base interactions energy: -499.288 where: short stacking energy: -223.746 Base-Backbone interact. energy: -0.147 local terms energy: -231.853023 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -69.747 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -648.366945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.366945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.366945 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -191.503 Base-Backbone interact. energy: -0.775 local terms energy: -211.088003 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -638.241425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.241425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.241425 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -200.953 Base-Backbone interact. energy: -0.056 local terms energy: -224.639600 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -605.120530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.120530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.120530 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -177.918 Base-Backbone interact. energy: -1.182 local terms energy: -208.105721 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -51.133 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -349.885673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.885673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.885673 (E_RNA) where: Base-Base interactions energy: -204.894 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.738 local terms energy: -144.253763 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -17.610 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -340.290080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.290080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.290080 (E_RNA) where: Base-Base interactions energy: -184.447 where: short stacking energy: -96.364 Base-Backbone interact. energy: -1.729 local terms energy: -154.114944 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -20.361 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -355.495270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.495270 (E_RNA) where: Base-Base interactions energy: -204.471 where: short stacking energy: -108.750 Base-Backbone interact. energy: 0.747 local terms energy: -151.771438 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -193.051457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.051457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.051457 (E_RNA) where: Base-Base interactions energy: -69.750 where: short stacking energy: -49.076 Base-Backbone interact. energy: -0.452 local terms energy: -122.849091 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -779.647760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.647760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.647760 (E_RNA) where: Base-Base interactions energy: -522.870 where: short stacking energy: -242.269 Base-Backbone interact. energy: -0.158 local terms energy: -256.620519 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -722.702140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.702140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.702140 (E_RNA) where: Base-Base interactions energy: -494.037 where: short stacking energy: -206.853 Base-Backbone interact. energy: -1.121 local terms energy: -227.544637 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -57.550 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: 440 Temperature: 1.000000 Total energy: -702.291358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.291358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.291358 (E_RNA) where: Base-Base interactions energy: -472.747 where: short stacking energy: -208.445 Base-Backbone interact. energy: -1.270 local terms energy: -228.273790 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -64.233 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: 440 Temperature: 1.050000 Total energy: -650.976308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.976308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.976308 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -197.711 Base-Backbone interact. energy: 2.389 local terms energy: -209.105062 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -56.341 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -635.208895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.208895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.208895 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -192.218 Base-Backbone interact. energy: 1.304 local terms energy: -222.679621 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -594.117543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117543 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -184.859 Base-Backbone interact. energy: -2.362 local terms energy: -194.785126 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.046 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -363.587405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.587405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.587405 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -111.970 Base-Backbone interact. energy: -1.576 local terms energy: -152.213998 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -340.339812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.339812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.339812 (E_RNA) where: Base-Base interactions energy: -167.984 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.806 local terms energy: -171.548928 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -8.485 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -333.293575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.293575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.293575 (E_RNA) where: Base-Base interactions energy: -184.187 where: short stacking energy: -94.446 Base-Backbone interact. energy: 0.722 local terms energy: -149.828081 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -203.509651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.509651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.509651 (E_RNA) where: Base-Base interactions energy: -68.209 where: short stacking energy: -49.121 Base-Backbone interact. energy: 1.581 local terms energy: -136.881270 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -769.012211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.012211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.012211 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -237.532 Base-Backbone interact. energy: 0.496 local terms energy: -247.734841 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -725.633065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.633065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.633065 (E_RNA) where: Base-Base interactions energy: -508.053 where: short stacking energy: -199.630 Base-Backbone interact. energy: -1.764 local terms energy: -215.816874 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -715.021874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.021874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.021874 (E_RNA) where: Base-Base interactions energy: -476.437 where: short stacking energy: -211.167 Base-Backbone interact. energy: 0.117 local terms energy: -238.702440 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -637.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.123730 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -193.776 Base-Backbone interact. energy: -0.580 local terms energy: -215.562628 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -633.995821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.995821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.995821 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -182.344 Base-Backbone interact. energy: -1.192 local terms energy: -221.032101 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -61.593 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -573.536007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.536007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536007 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -178.764 Base-Backbone interact. energy: 0.584 local terms energy: -199.458985 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -49.777 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -359.525956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.525956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.525956 (E_RNA) where: Base-Base interactions energy: -211.172 where: short stacking energy: -108.506 Base-Backbone interact. energy: 0.011 local terms energy: -148.364017 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -341.798676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.798676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.798676 (E_RNA) where: Base-Base interactions energy: -184.412 where: short stacking energy: -85.953 Base-Backbone interact. energy: 0.150 local terms energy: -157.537051 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -345.671896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.671896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.671896 (E_RNA) where: Base-Base interactions energy: -182.238 where: short stacking energy: -94.523 Base-Backbone interact. energy: 1.295 local terms energy: -164.728916 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -206.618651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.618651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.618651 (E_RNA) where: Base-Base interactions energy: -66.671 where: short stacking energy: -57.483 Base-Backbone interact. energy: -2.351 local terms energy: -137.596964 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -3.339 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -768.650158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.650158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.650158 (E_RNA) where: Base-Base interactions energy: -511.679 where: short stacking energy: -242.416 Base-Backbone interact. energy: -0.176 local terms energy: -256.794644 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -72.168 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -720.650663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.650663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.650663 (E_RNA) where: Base-Base interactions energy: -493.539 where: short stacking energy: -207.012 Base-Backbone interact. energy: -0.818 local terms energy: -226.293668 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -58.460 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -718.213603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.213603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.213603 (E_RNA) where: Base-Base interactions energy: -488.873 where: short stacking energy: -210.004 Base-Backbone interact. energy: -0.905 local terms energy: -228.435259 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -670.291431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.291431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.291431 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -208.682 Base-Backbone interact. energy: -0.889 local terms energy: -219.834242 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -592.650570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650570 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -174.729 Base-Backbone interact. energy: -1.438 local terms energy: -212.054497 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -620.446638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.446638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.446638 (E_RNA) where: Base-Base interactions energy: -401.435 where: short stacking energy: -191.329 Base-Backbone interact. energy: -0.290 local terms energy: -218.721380 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -363.820507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.820507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.820507 (E_RNA) where: Base-Base interactions energy: -209.735 where: short stacking energy: -103.769 Base-Backbone interact. energy: 0.870 local terms energy: -154.954712 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -371.684989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.684989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.684989 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -109.040 Base-Backbone interact. energy: 2.082 local terms energy: -158.817053 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -315.431327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.431327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.431327 (E_RNA) where: Base-Base interactions energy: -181.550 where: short stacking energy: -64.439 Base-Backbone interact. energy: -1.749 local terms energy: -132.132561 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -183.548768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.548768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.548768 (E_RNA) where: Base-Base interactions energy: -68.219 where: short stacking energy: -51.126 Base-Backbone interact. energy: 2.904 local terms energy: -118.234246 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -771.865357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.865357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.865357 (E_RNA) where: Base-Base interactions energy: -530.426 where: short stacking energy: -244.243 Base-Backbone interact. energy: 0.059 local terms energy: -241.497903 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -736.749891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.749891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.749891 (E_RNA) where: Base-Base interactions energy: -516.991 where: short stacking energy: -227.101 Base-Backbone interact. energy: -0.645 local terms energy: -219.113275 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -62.592 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -719.826913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.826913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.826913 (E_RNA) where: Base-Base interactions energy: -504.066 where: short stacking energy: -226.071 Base-Backbone interact. energy: -0.266 local terms energy: -215.495471 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -67.665 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -675.471047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.471047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.471047 (E_RNA) where: Base-Base interactions energy: -469.400 where: short stacking energy: -213.305 Base-Backbone interact. energy: -0.120 local terms energy: -205.951106 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -649.151749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.151749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.151749 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -208.461 Base-Backbone interact. energy: -0.220 local terms energy: -209.806667 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -67.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -622.706931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.706931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.706931 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -200.485 Base-Backbone interact. energy: 0.305 local terms energy: -197.961169 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -59.676 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: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -376.268259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.268259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.268259 (E_RNA) where: Base-Base interactions energy: -211.138 where: short stacking energy: -101.100 Base-Backbone interact. energy: -0.116 local terms energy: -165.013947 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -360.956457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956457 (E_RNA) where: Base-Base interactions energy: -197.401 where: short stacking energy: -97.747 Base-Backbone interact. energy: -0.599 local terms energy: -162.956289 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -276.453584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.453584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.453584 (E_RNA) where: Base-Base interactions energy: -152.685 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.502 local terms energy: -123.266284 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -14.116 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -185.359519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.359519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.359519 (E_RNA) where: Base-Base interactions energy: -54.593 where: short stacking energy: -40.883 Base-Backbone interact. energy: 3.116 local terms energy: -133.882859 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: 5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -748.450813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.450813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.450813 (E_RNA) where: Base-Base interactions energy: -497.244 where: short stacking energy: -225.722 Base-Backbone interact. energy: -0.869 local terms energy: -250.337810 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -752.654731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.654731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.654731 (E_RNA) where: Base-Base interactions energy: -501.792 where: short stacking energy: -223.858 Base-Backbone interact. energy: -1.157 local terms energy: -249.706026 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -724.449232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.449232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.449232 (E_RNA) where: Base-Base interactions energy: -485.935 where: short stacking energy: -205.627 Base-Backbone interact. energy: -0.222 local terms energy: -238.292225 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -64.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -686.683201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.683201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.683201 (E_RNA) where: Base-Base interactions energy: -463.269 where: short stacking energy: -218.173 Base-Backbone interact. energy: 0.668 local terms energy: -224.082342 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -63.705 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -621.763692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.763692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.763692 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -188.824 Base-Backbone interact. energy: -0.105 local terms energy: -201.750124 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -625.280717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.280717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.280717 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -184.678 Base-Backbone interact. energy: -0.496 local terms energy: -208.435164 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -61.223 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: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -357.452369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.452369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.452369 (E_RNA) where: Base-Base interactions energy: -199.645 where: short stacking energy: -94.185 Base-Backbone interact. energy: -1.265 local terms energy: -156.541774 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -12.021 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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -352.885809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.885809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.885809 (E_RNA) where: Base-Base interactions energy: -222.940 where: short stacking energy: -113.603 Base-Backbone interact. energy: -1.674 local terms energy: -128.271456 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -8.004 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -309.890972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.890972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.890972 (E_RNA) where: Base-Base interactions energy: -162.051 where: short stacking energy: -93.813 Base-Backbone interact. energy: -1.164 local terms energy: -146.676254 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -21.878 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: 444 Temperature: 1.350000 Total energy: -206.270719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.270719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.270719 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.619 local terms energy: -130.660455 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -738.326525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.326525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.326525 (E_RNA) where: Base-Base interactions energy: -499.239 where: short stacking energy: -219.769 Base-Backbone interact. energy: -1.031 local terms energy: -238.056472 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -738.957523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.957523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.957523 (E_RNA) where: Base-Base interactions energy: -498.492 where: short stacking energy: -230.745 Base-Backbone interact. energy: -1.388 local terms energy: -239.077671 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -726.310502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.310502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.310502 (E_RNA) where: Base-Base interactions energy: -494.192 where: short stacking energy: -210.608 Base-Backbone interact. energy: -0.340 local terms energy: -231.777630 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -66.674 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -669.698576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.698576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.698576 (E_RNA) where: Base-Base interactions energy: -449.692 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.943 local terms energy: -219.063304 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -636.845617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.845617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.845617 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -192.041 Base-Backbone interact. energy: -0.152 local terms energy: -215.163852 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -600.292418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292418 (E_RNA) where: Base-Base interactions energy: -394.384 where: short stacking energy: -202.533 Base-Backbone interact. energy: -0.222 local terms energy: -205.685509 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -379.035800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.035800 (E_RNA) where: Base-Base interactions energy: -207.636 where: short stacking energy: -116.893 Base-Backbone interact. energy: -0.059 local terms energy: -171.340685 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -30.236 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: 445 Temperature: 1.250000 Total energy: -371.516631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.516631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.516631 (E_RNA) where: Base-Base interactions energy: -214.946 where: short stacking energy: -100.602 Base-Backbone interact. energy: -1.503 local terms energy: -155.068444 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -12.795 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: 445 Temperature: 1.300000 Total energy: -280.317730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.317730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.317730 (E_RNA) where: Base-Base interactions energy: -131.548 where: short stacking energy: -79.900 Base-Backbone interact. energy: -1.380 local terms energy: -147.389419 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -207.183127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.183127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.183127 (E_RNA) where: Base-Base interactions energy: -83.678 where: short stacking energy: -59.600 Base-Backbone interact. energy: 0.238 local terms energy: -123.743286 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: 5.188 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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -749.448550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.448550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.448550 (E_RNA) where: Base-Base interactions energy: -508.969 where: short stacking energy: -234.449 Base-Backbone interact. energy: -0.188 local terms energy: -240.290935 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -746.355328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.355328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.355328 (E_RNA) where: Base-Base interactions energy: -507.052 where: short stacking energy: -229.942 Base-Backbone interact. energy: -1.164 local terms energy: -238.139682 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -706.751766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.751766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.751766 (E_RNA) where: Base-Base interactions energy: -479.103 where: short stacking energy: -229.671 Base-Backbone interact. energy: -0.158 local terms energy: -227.490109 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -68.232 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -716.357961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.357961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.357961 (E_RNA) where: Base-Base interactions energy: -494.808 where: short stacking energy: -219.680 Base-Backbone interact. energy: -1.151 local terms energy: -220.399256 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -629.556730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.556730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.556730 (E_RNA) where: Base-Base interactions energy: -418.885 where: short stacking energy: -181.907 Base-Backbone interact. energy: -0.764 local terms energy: -209.907334 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -643.897502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.897502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.897502 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -203.744 Base-Backbone interact. energy: -0.027 local terms energy: -216.742233 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -433.689068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.689068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.689068 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.747 local terms energy: -181.670007 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -34.481 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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -341.568354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.568354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.568354 (E_RNA) where: Base-Base interactions energy: -185.824 where: short stacking energy: -109.060 Base-Backbone interact. energy: -1.969 local terms energy: -153.775544 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -22.186 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: 446 Temperature: 1.300000 Total energy: -299.558495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.558495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.558495 (E_RNA) where: Base-Base interactions energy: -154.630 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.166 local terms energy: -144.762234 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -12.278 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -212.165919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.165919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.165919 (E_RNA) where: Base-Base interactions energy: -83.046 where: short stacking energy: -72.924 Base-Backbone interact. energy: 1.003 local terms energy: -130.122705 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -757.025026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.025026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.025026 (E_RNA) where: Base-Base interactions energy: -511.750 where: short stacking energy: -243.842 Base-Backbone interact. energy: -0.141 local terms energy: -245.134570 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -705.714673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.714673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.714673 (E_RNA) where: Base-Base interactions energy: -469.653 where: short stacking energy: -220.680 Base-Backbone interact. energy: -0.178 local terms energy: -235.884366 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -704.779085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.779085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.779085 (E_RNA) where: Base-Base interactions energy: -469.702 where: short stacking energy: -193.812 Base-Backbone interact. energy: -1.231 local terms energy: -233.846016 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -719.299438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.299438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.299438 (E_RNA) where: Base-Base interactions energy: -482.471 where: short stacking energy: -205.990 Base-Backbone interact. energy: 0.099 local terms energy: -236.927921 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -614.975255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.975255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.975255 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -179.356 Base-Backbone interact. energy: 0.542 local terms energy: -194.850025 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -628.093289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.093289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.093289 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -200.464 Base-Backbone interact. energy: -0.706 local terms energy: -202.662506 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -406.772304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.772304 (E_RNA) where: Base-Base interactions energy: -241.681 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.278 local terms energy: -164.813536 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -352.639265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.639265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.639265 (E_RNA) where: Base-Base interactions energy: -201.967 where: short stacking energy: -92.804 Base-Backbone interact. energy: -1.177 local terms energy: -149.494740 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -280.746453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.746453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.746453 (E_RNA) where: Base-Base interactions energy: -145.749 where: short stacking energy: -67.233 Base-Backbone interact. energy: -3.010 local terms energy: -131.986912 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -191.717008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.717008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.717008 (E_RNA) where: Base-Base interactions energy: -76.494 where: short stacking energy: -61.165 Base-Backbone interact. energy: -1.435 local terms energy: -113.788217 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.490 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) out arg RESULTS//1/S6-5-bf105ad0_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -714.392942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.392942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.392942 (E_RNA) where: Base-Base interactions energy: -488.853 where: short stacking energy: -231.908 Base-Backbone interact. energy: -0.476 local terms energy: -225.063710 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -742.628686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.628686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.628686 (E_RNA) where: Base-Base interactions energy: -505.607 where: short stacking energy: -224.625 Base-Backbone interact. energy: -1.070 local terms energy: -235.951892 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -68.232 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -733.184016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.184016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.184016 (E_RNA) where: Base-Base interactions energy: -503.653 where: short stacking energy: -221.515 Base-Backbone interact. energy: -0.510 local terms energy: -229.020961 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -65.272 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -702.195039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.195039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.195039 (E_RNA) where: Base-Base interactions energy: -491.761 where: short stacking energy: -205.052 Base-Backbone interact. energy: -1.677 local terms energy: -208.757064 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -59.759 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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -615.594394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.594394 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -192.610 Base-Backbone interact. energy: -0.522 local terms energy: -203.331198 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -31.756 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -602.790566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.790566 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -184.630 Base-Backbone interact. energy: 1.440 local terms energy: -197.573949 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -58.866 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -380.439305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.439305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.439305 (E_RNA) where: Base-Base interactions energy: -210.628 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.830 local terms energy: -168.981512 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -350.613452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.613452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.613452 (E_RNA) where: Base-Base interactions energy: -208.904 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.656 local terms energy: -141.052767 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -268.849266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.849266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.849266 (E_RNA) where: Base-Base interactions energy: -131.844 where: short stacking energy: -81.945 Base-Backbone interact. energy: 0.905 local terms energy: -137.910185 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: 5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -191.451088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.451088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.451088 (E_RNA) where: Base-Base interactions energy: -75.159 where: short stacking energy: -51.057 Base-Backbone interact. energy: -0.918 local terms energy: -115.373710 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: 3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE