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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-1-8b9440a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-1-8b9440a1/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -234.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548506 (E_RNA) where: Base-Base interactions energy: -0.703 where: short stacking energy: -0.703 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -348.156581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.156581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.156581 (E_RNA) where: Base-Base interactions energy: -163.446 where: short stacking energy: -135.390 Base-Backbone interact. energy: -0.141 local terms energy: -184.569582 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -356.687080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.687080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.687080 (E_RNA) where: Base-Base interactions energy: -176.874 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.375 local terms energy: -179.437324 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -32.826 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: 2 Temperature: 1.000000 Total energy: -288.848908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.848908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.848908 (E_RNA) where: Base-Base interactions energy: -123.651 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.161 local terms energy: -165.037416 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -282.279766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.279766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.279766 (E_RNA) where: Base-Base interactions energy: -104.764 where: short stacking energy: -104.251 Base-Backbone interact. energy: -0.034 local terms energy: -177.482167 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -241.596134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.596134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.596134 (E_RNA) where: Base-Base interactions energy: -89.274 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.016 local terms energy: -152.305978 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -235.280063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.280063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.280063 (E_RNA) where: Base-Base interactions energy: -14.060 where: short stacking energy: -14.060 Base-Backbone interact. energy: -0.000 local terms energy: -221.220191 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -49.239 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -241.494473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.494473 (E_RNA) where: Base-Base interactions energy: -101.259 where: short stacking energy: -99.494 Base-Backbone interact. energy: 0.080 local terms energy: -140.315479 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -233.847362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.847362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.847362 (E_RNA) where: Base-Base interactions energy: -15.008 where: short stacking energy: -15.008 Base-Backbone interact. energy: -0.000 local terms energy: -218.839178 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -233.791948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.791948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.791948 (E_RNA) where: Base-Base interactions energy: -18.456 where: short stacking energy: -18.456 Base-Backbone interact. energy: -0.000 local terms energy: -215.335497 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -232.088803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.088803 (E_RNA) where: Base-Base interactions energy: -2.483 where: short stacking energy: -2.483 Base-Backbone interact. energy: -0.000 local terms energy: -229.606184 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -392.243518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.243518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243518 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -144.560 Base-Backbone interact. energy: -1.010 local terms energy: -188.362642 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -46.066 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -430.627529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.627529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.627529 (E_RNA) where: Base-Base interactions energy: -262.691 where: short stacking energy: -148.404 Base-Backbone interact. energy: 0.266 local terms energy: -168.202718 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -309.355731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.355731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.355731 (E_RNA) where: Base-Base interactions energy: -142.826 where: short stacking energy: -105.229 Base-Backbone interact. energy: -1.006 local terms energy: -165.523231 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -16.695 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -335.798775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.798775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.798775 (E_RNA) where: Base-Base interactions energy: -175.239 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.432 local terms energy: -160.127886 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -30.370 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -281.968314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.968314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.968314 (E_RNA) where: Base-Base interactions energy: -124.880 where: short stacking energy: -103.267 Base-Backbone interact. energy: -1.617 local terms energy: -155.471336 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -302.917860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.917860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.917860 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.367 local terms energy: -127.140695 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -265.321362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.321362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.321362 (E_RNA) where: Base-Base interactions energy: -145.361 where: short stacking energy: -78.903 Base-Backbone interact. energy: 1.963 local terms energy: -121.923905 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -1.060 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -217.060775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.060775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.060775 (E_RNA) where: Base-Base interactions energy: -93.730 where: short stacking energy: -64.290 Base-Backbone interact. energy: 0.126 local terms energy: -123.457005 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -4.583 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -178.206651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.206651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.206651 (E_RNA) where: Base-Base interactions energy: -54.726 where: short stacking energy: -53.596 Base-Backbone interact. energy: 2.379 local terms energy: -125.859155 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: 6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -174.880673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.880673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.880673 (E_RNA) where: Base-Base interactions energy: -63.217 where: short stacking energy: -56.319 Base-Backbone interact. energy: 1.047 local terms energy: -112.710541 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -6.993 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -458.590585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.590585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.590585 (E_RNA) where: Base-Base interactions energy: -264.169 where: short stacking energy: -153.621 Base-Backbone interact. energy: 0.187 local terms energy: -194.609243 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -44.293 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -403.337403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.337403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.337403 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -124.042 Base-Backbone interact. energy: -0.560 local terms energy: -170.647509 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -21.852 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -405.630025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.630025 (E_RNA) where: Base-Base interactions energy: -259.052 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.719 local terms energy: -145.859033 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -24.233 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -296.124406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.124406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.124406 (E_RNA) where: Base-Base interactions energy: -145.836 where: short stacking energy: -90.873 Base-Backbone interact. energy: -0.818 local terms energy: -149.469737 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -358.792474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.792474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.792474 (E_RNA) where: Base-Base interactions energy: -195.928 where: short stacking energy: -87.114 Base-Backbone interact. energy: -1.631 local terms energy: -161.233587 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -245.525199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.525199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.525199 (E_RNA) where: Base-Base interactions energy: -108.057 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.609 local terms energy: -136.858845 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -17.136 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -288.597815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.597815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.597815 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -88.547 Base-Backbone interact. energy: -2.591 local terms energy: -136.090881 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -239.189811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.189811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.189811 (E_RNA) where: Base-Base interactions energy: -110.440 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.934 local terms energy: -127.815773 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -209.392851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.392851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.392851 (E_RNA) where: Base-Base interactions energy: -99.201 where: short stacking energy: -52.712 Base-Backbone interact. energy: 2.914 local terms energy: -113.106128 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: 6.160 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -174.337322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.337322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.337322 (E_RNA) where: Base-Base interactions energy: -56.113 where: short stacking energy: -55.372 Base-Backbone interact. energy: -0.414 local terms energy: -117.809859 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -520.968588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.968588 (E_RNA) where: Base-Base interactions energy: -347.586 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.542 local terms energy: -172.840727 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -500.275962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.275962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.275962 (E_RNA) where: Base-Base interactions energy: -314.002 where: short stacking energy: -125.181 Base-Backbone interact. energy: -2.531 local terms energy: -183.742961 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -385.905412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.905412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.905412 (E_RNA) where: Base-Base interactions energy: -212.387 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.187 local terms energy: -173.331152 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -411.147273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.147273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.147273 (E_RNA) where: Base-Base interactions energy: -261.175 where: short stacking energy: -110.839 Base-Backbone interact. energy: -2.616 local terms energy: -147.356878 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -268.781928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.781928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.781928 (E_RNA) where: Base-Base interactions energy: -130.739 where: short stacking energy: -81.819 Base-Backbone interact. energy: -1.359 local terms energy: -136.684609 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -320.949046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.949046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.949046 (E_RNA) where: Base-Base interactions energy: -196.154 where: short stacking energy: -98.524 Base-Backbone interact. energy: -0.454 local terms energy: -124.341350 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -270.579652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.579652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.579652 (E_RNA) where: Base-Base interactions energy: -140.891 where: short stacking energy: -86.312 Base-Backbone interact. energy: 0.356 local terms energy: -130.044984 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -211.219135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.219135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.219135 (E_RNA) where: Base-Base interactions energy: -92.315 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.486 local terms energy: -118.419028 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -224.320787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.320787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.320787 (E_RNA) where: Base-Base interactions energy: -113.717 where: short stacking energy: -64.765 Base-Backbone interact. energy: 0.217 local terms energy: -110.820832 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -1.495 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -172.459447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.459447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.459447 (E_RNA) where: Base-Base interactions energy: -63.228 where: short stacking energy: -55.579 Base-Backbone interact. energy: 1.326 local terms energy: -110.557091 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: 2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -529.067860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.067860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067860 (E_RNA) where: Base-Base interactions energy: -319.314 where: short stacking energy: -165.219 Base-Backbone interact. energy: -1.268 local terms energy: -208.486377 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -53.636 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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -507.278755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.278755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.278755 (E_RNA) where: Base-Base interactions energy: -327.085 where: short stacking energy: -150.264 Base-Backbone interact. energy: -1.275 local terms energy: -178.918749 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -452.793351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.793351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.793351 (E_RNA) where: Base-Base interactions energy: -281.808 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.220 local terms energy: -170.765923 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -365.470945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.470945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.470945 (E_RNA) where: Base-Base interactions energy: -213.430 where: short stacking energy: -96.357 Base-Backbone interact. energy: 0.916 local terms energy: -152.956212 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -361.184683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.184683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.184683 (E_RNA) where: Base-Base interactions energy: -220.031 where: short stacking energy: -104.274 Base-Backbone interact. energy: -0.018 local terms energy: -141.135628 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -254.156536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.156536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.156536 (E_RNA) where: Base-Base interactions energy: -102.119 where: short stacking energy: -101.550 Base-Backbone interact. energy: 0.290 local terms energy: -152.327021 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -263.164700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.164700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.164700 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -78.242 Base-Backbone interact. energy: 0.333 local terms energy: -131.521152 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -200.760085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.760085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.760085 (E_RNA) where: Base-Base interactions energy: -78.005 where: short stacking energy: -64.908 Base-Backbone interact. energy: -0.371 local terms energy: -122.384187 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -2.218 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -189.542666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.542666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.542666 (E_RNA) where: Base-Base interactions energy: -63.539 where: short stacking energy: -61.252 Base-Backbone interact. energy: 1.541 local terms energy: -127.544797 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -182.084441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.084441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.084441 (E_RNA) where: Base-Base interactions energy: -76.381 where: short stacking energy: -54.477 Base-Backbone interact. energy: -1.582 local terms energy: -104.120775 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -534.694781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.694781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.694781 (E_RNA) where: Base-Base interactions energy: -314.441 where: short stacking energy: -160.525 Base-Backbone interact. energy: -1.456 local terms energy: -218.797229 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -540.241355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.241355 (E_RNA) where: Base-Base interactions energy: -352.646 where: short stacking energy: -156.124 Base-Backbone interact. energy: -1.641 local terms energy: -185.954679 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -450.857283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.857283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.857283 (E_RNA) where: Base-Base interactions energy: -283.301 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.006 local terms energy: -167.550526 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -417.095699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.095699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.095699 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -135.031 Base-Backbone interact. energy: 0.866 local terms energy: -167.498507 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -26.119 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -380.389591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.389591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.389591 (E_RNA) where: Base-Base interactions energy: -226.326 where: short stacking energy: -111.800 Base-Backbone interact. energy: -1.613 local terms energy: -152.450511 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -22.198 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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -304.437380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.437380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.437380 (E_RNA) where: Base-Base interactions energy: -173.661 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.899 local terms energy: -129.878020 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -11.170 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -272.625617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.625617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.625617 (E_RNA) where: Base-Base interactions energy: -137.006 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.772 local terms energy: -134.847555 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -7.533 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -214.243893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.243893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.243893 (E_RNA) where: Base-Base interactions energy: -89.162 where: short stacking energy: -54.084 Base-Backbone interact. energy: 0.795 local terms energy: -125.876019 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -186.941966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.941966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.941966 (E_RNA) where: Base-Base interactions energy: -74.147 where: short stacking energy: -39.907 Base-Backbone interact. energy: -1.223 local terms energy: -111.571938 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: 12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -180.279719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.279719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.279719 (E_RNA) where: Base-Base interactions energy: -70.827 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.447 local terms energy: -109.005170 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -558.823750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823750 (E_RNA) where: Base-Base interactions energy: -368.449 where: short stacking energy: -180.891 Base-Backbone interact. energy: 1.562 local terms energy: -191.937185 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -46.975 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -565.022822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.022822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022822 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -166.624 Base-Backbone interact. energy: 0.334 local terms energy: -189.358632 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -475.240667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.240667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.240667 (E_RNA) where: Base-Base interactions energy: -298.691 where: short stacking energy: -164.896 Base-Backbone interact. energy: 0.540 local terms energy: -177.089693 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -453.856328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.856328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.856328 (E_RNA) where: Base-Base interactions energy: -287.411 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.188 local terms energy: -166.256856 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -374.007164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.007164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.007164 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -127.938 Base-Backbone interact. energy: -1.884 local terms energy: -157.559163 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -31.247 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -288.342704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.342704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.342704 (E_RNA) where: Base-Base interactions energy: -145.357 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.262 local terms energy: -142.723742 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -291.191486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.191486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.191486 (E_RNA) where: Base-Base interactions energy: -175.165 where: short stacking energy: -86.054 Base-Backbone interact. energy: -1.056 local terms energy: -114.970431 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -201.668548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.668548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.668548 (E_RNA) where: Base-Base interactions energy: -74.854 where: short stacking energy: -57.194 Base-Backbone interact. energy: 0.426 local terms energy: -127.240953 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: 1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -181.831988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.831988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.831988 (E_RNA) where: Base-Base interactions energy: -64.718 where: short stacking energy: -53.586 Base-Backbone interact. energy: 0.432 local terms energy: -117.545801 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -175.913837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.913837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.913837 (E_RNA) where: Base-Base interactions energy: -84.214 where: short stacking energy: -49.903 Base-Backbone interact. energy: -1.347 local terms energy: -90.353220 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -570.410865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410865 (E_RNA) where: Base-Base interactions energy: -371.554 where: short stacking energy: -176.241 Base-Backbone interact. energy: -1.115 local terms energy: -197.741868 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -578.799485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799485 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -161.523 Base-Backbone interact. energy: -2.570 local terms energy: -190.517253 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -498.118703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.118703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.118703 (E_RNA) where: Base-Base interactions energy: -320.813 where: short stacking energy: -171.827 Base-Backbone interact. energy: 0.352 local terms energy: -177.657650 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.465017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.465017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.465017 (E_RNA) where: Base-Base interactions energy: -320.908 where: short stacking energy: -132.096 Base-Backbone interact. energy: 1.257 local terms energy: -152.813730 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -34.009 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: 9 Temperature: 1.100000 Total energy: -361.978520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.978520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.978520 (E_RNA) where: Base-Base interactions energy: -202.208 where: short stacking energy: -108.142 Base-Backbone interact. energy: 6.256 local terms energy: -166.026685 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -337.534126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.534126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.534126 (E_RNA) where: Base-Base interactions energy: -195.454 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.642 local terms energy: -141.438132 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -260.741951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.741951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.741951 (E_RNA) where: Base-Base interactions energy: -124.628 where: short stacking energy: -82.445 Base-Backbone interact. energy: 0.388 local terms energy: -136.502572 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -197.671812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.671812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.671812 (E_RNA) where: Base-Base interactions energy: -81.111 where: short stacking energy: -58.072 Base-Backbone interact. energy: 5.739 local terms energy: -122.300048 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -206.874097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.874097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.874097 (E_RNA) where: Base-Base interactions energy: -79.162 where: short stacking energy: -72.468 Base-Backbone interact. energy: -0.486 local terms energy: -127.225553 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -8.718 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -168.536921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.536921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.536921 (E_RNA) where: Base-Base interactions energy: -60.084 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.526 local terms energy: -107.927295 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: 10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -605.843958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843958 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -183.936 Base-Backbone interact. energy: -0.544 local terms energy: -186.879755 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -565.199439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.199439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199439 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -164.919 Base-Backbone interact. energy: 0.234 local terms energy: -192.955560 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -500.640462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.640462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.640462 (E_RNA) where: Base-Base interactions energy: -317.313 where: short stacking energy: -143.987 Base-Backbone interact. energy: 2.380 local terms energy: -185.707969 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -25.453 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -485.987994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.987994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.987994 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.466 local terms energy: -170.201013 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -362.642620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.642620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.642620 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.323 local terms energy: -160.743965 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -318.095638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.095638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095638 (E_RNA) where: Base-Base interactions energy: -174.474 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.234 local terms energy: -143.387612 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -265.008110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.008110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008110 (E_RNA) where: Base-Base interactions energy: -142.560 where: short stacking energy: -93.595 Base-Backbone interact. energy: -1.220 local terms energy: -121.228932 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -246.755139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.755139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.755139 (E_RNA) where: Base-Base interactions energy: -132.011 where: short stacking energy: -88.865 Base-Backbone interact. energy: -0.054 local terms energy: -114.689606 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -6.766 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: 10 Temperature: 1.300000 Total energy: -184.664824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.664824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.664824 (E_RNA) where: Base-Base interactions energy: -63.589 where: short stacking energy: -58.153 Base-Backbone interact. energy: 1.313 local terms energy: -122.389785 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -174.975268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.975268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.975268 (E_RNA) where: Base-Base interactions energy: -76.649 where: short stacking energy: -53.855 Base-Backbone interact. energy: -0.741 local terms energy: -97.584981 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: 5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -608.641068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641068 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.702 local terms energy: -188.615998 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -572.565238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565238 (E_RNA) where: Base-Base interactions energy: -379.080 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.458 local terms energy: -193.026705 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -472.309063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.309063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.309063 (E_RNA) where: Base-Base interactions energy: -310.292 where: short stacking energy: -126.285 Base-Backbone interact. energy: -1.733 local terms energy: -160.283685 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -497.984909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.984909 (E_RNA) where: Base-Base interactions energy: -321.152 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.904 local terms energy: -175.929681 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -403.023957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.023957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.023957 (E_RNA) where: Base-Base interactions energy: -240.446 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.437 local terms energy: -162.140337 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -327.722648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.722648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.722648 (E_RNA) where: Base-Base interactions energy: -170.184 where: short stacking energy: -89.907 Base-Backbone interact. energy: -0.014 local terms energy: -157.524866 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -273.059213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.059213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.059213 (E_RNA) where: Base-Base interactions energy: -130.178 where: short stacking energy: -69.548 Base-Backbone interact. energy: -2.437 local terms energy: -140.444454 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -17.582 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -267.398649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.398649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.398649 (E_RNA) where: Base-Base interactions energy: -155.316 where: short stacking energy: -80.501 Base-Backbone interact. energy: 0.846 local terms energy: -112.928791 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: 1.118 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -192.045894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.045894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.045894 (E_RNA) where: Base-Base interactions energy: -91.151 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.212 local terms energy: -100.683107 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: 3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -176.809036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.809036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.809036 (E_RNA) where: Base-Base interactions energy: -66.323 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.660 local terms energy: -109.825947 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.558 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -616.195527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.195527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.195527 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -176.783 Base-Backbone interact. energy: 0.463 local terms energy: -194.686756 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -569.336551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336551 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.050 local terms energy: -189.262251 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -534.579346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.579346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.579346 (E_RNA) where: Base-Base interactions energy: -341.000 where: short stacking energy: -162.017 Base-Backbone interact. energy: -1.989 local terms energy: -191.589694 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -42.374 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -476.529687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.529687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.529687 (E_RNA) where: Base-Base interactions energy: -302.670 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.587 local terms energy: -173.272808 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -424.656427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.656427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.656427 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -122.102 Base-Backbone interact. energy: -0.754 local terms energy: -166.969950 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -367.709283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.709283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.709283 (E_RNA) where: Base-Base interactions energy: -220.093 where: short stacking energy: -120.006 Base-Backbone interact. energy: -1.052 local terms energy: -146.564530 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -359.483345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.483345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.483345 (E_RNA) where: Base-Base interactions energy: -221.501 where: short stacking energy: -101.989 Base-Backbone interact. energy: -2.143 local terms energy: -135.838636 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -268.122536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.122536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.122536 (E_RNA) where: Base-Base interactions energy: -138.654 where: short stacking energy: -92.067 Base-Backbone interact. energy: 0.233 local terms energy: -129.701166 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -12.167 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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -212.980095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.980095 (E_RNA) where: Base-Base interactions energy: -95.221 where: short stacking energy: -57.359 Base-Backbone interact. energy: -1.208 local terms energy: -116.550564 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -182.535784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.535784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.535784 (E_RNA) where: Base-Base interactions energy: -71.477 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.716 local terms energy: -110.343200 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -610.715704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.715704 (E_RNA) where: Base-Base interactions energy: -420.008 where: short stacking energy: -178.893 Base-Backbone interact. energy: -2.136 local terms energy: -188.571185 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -564.094638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.094638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.094638 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -185.764 Base-Backbone interact. energy: -0.071 local terms energy: -209.560745 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -535.897692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.897692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.897692 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.405 local terms energy: -186.796363 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -453.660610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.660610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.660610 (E_RNA) where: Base-Base interactions energy: -295.407 where: short stacking energy: -140.498 Base-Backbone interact. energy: -2.209 local terms energy: -156.044773 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -448.851759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.851759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.851759 (E_RNA) where: Base-Base interactions energy: -277.346 where: short stacking energy: -127.129 Base-Backbone interact. energy: 0.224 local terms energy: -171.728970 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -449.297360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.297360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.297360 (E_RNA) where: Base-Base interactions energy: -292.624 where: short stacking energy: -139.249 Base-Backbone interact. energy: 2.608 local terms energy: -159.280662 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -29.015 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: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -373.137654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.137654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.137654 (E_RNA) where: Base-Base interactions energy: -225.336 where: short stacking energy: -106.414 Base-Backbone interact. energy: -2.199 local terms energy: -145.603317 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -282.982942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.982942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.982942 (E_RNA) where: Base-Base interactions energy: -150.693 where: short stacking energy: -76.097 Base-Backbone interact. energy: -0.699 local terms energy: -131.590628 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -249.799265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.799265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.799265 (E_RNA) where: Base-Base interactions energy: -137.977 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.964 local terms energy: -110.858336 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -10.326 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -182.432080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.432080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.432080 (E_RNA) where: Base-Base interactions energy: -73.004 where: short stacking energy: -63.416 Base-Backbone interact. energy: -1.251 local terms energy: -108.177279 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: 4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -608.081525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.081525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.081525 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -173.530 Base-Backbone interact. energy: -2.548 local terms energy: -192.437340 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -45.474 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: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -554.004544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.004544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004544 (E_RNA) where: Base-Base interactions energy: -359.512 where: short stacking energy: -181.684 Base-Backbone interact. energy: 2.355 local terms energy: -196.847798 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -522.217859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217859 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.346 local terms energy: -175.807360 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -429.791418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.791418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.791418 (E_RNA) where: Base-Base interactions energy: -269.154 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.393 local terms energy: -160.244417 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -478.987359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.987359 (E_RNA) where: Base-Base interactions energy: -296.099 where: short stacking energy: -143.043 Base-Backbone interact. energy: -0.756 local terms energy: -182.132367 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.020847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.020847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.020847 (E_RNA) where: Base-Base interactions energy: -313.100 where: short stacking energy: -133.860 Base-Backbone interact. energy: -0.651 local terms energy: -150.270236 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -338.789392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.789392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.789392 (E_RNA) where: Base-Base interactions energy: -190.019 where: short stacking energy: -81.581 Base-Backbone interact. energy: -2.010 local terms energy: -146.759893 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -289.676620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.676620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676620 (E_RNA) where: Base-Base interactions energy: -161.657 where: short stacking energy: -78.245 Base-Backbone interact. energy: -0.729 local terms energy: -127.291139 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -176.959395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.959395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959395 (E_RNA) where: Base-Base interactions energy: -71.885 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.993 local terms energy: -104.081118 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: 8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -227.147960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.147960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.147960 (E_RNA) where: Base-Base interactions energy: -93.229 where: short stacking energy: -57.705 Base-Backbone interact. energy: 1.189 local terms energy: -135.107219 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -602.562733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562733 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -175.643 Base-Backbone interact. energy: 0.396 local terms energy: -201.359800 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -33.811 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -557.013363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013363 (E_RNA) where: Base-Base interactions energy: -366.207 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.360 local terms energy: -190.446403 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -50.942 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: 15 Temperature: 1.000000 Total energy: -542.605483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.605483 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.569 local terms energy: -181.754541 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -46.783 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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -449.083515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.083515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.083515 (E_RNA) where: Base-Base interactions energy: -278.784 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.776 local terms energy: -169.523321 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.681 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -407.109263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109263 (E_RNA) where: Base-Base interactions energy: -245.971 where: short stacking energy: -125.696 Base-Backbone interact. energy: -1.202 local terms energy: -159.936674 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -489.090759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.090759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.090759 (E_RNA) where: Base-Base interactions energy: -328.161 where: short stacking energy: -145.390 Base-Backbone interact. energy: -1.558 local terms energy: -159.371354 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -369.631924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.631924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.631924 (E_RNA) where: Base-Base interactions energy: -233.093 where: short stacking energy: -116.695 Base-Backbone interact. energy: 0.610 local terms energy: -137.149069 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -219.406716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.406716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.406716 (E_RNA) where: Base-Base interactions energy: -84.792 where: short stacking energy: -69.706 Base-Backbone interact. energy: -1.058 local terms energy: -133.557576 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -263.590800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.590800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.590800 (E_RNA) where: Base-Base interactions energy: -140.693 where: short stacking energy: -75.570 Base-Backbone interact. energy: 1.931 local terms energy: -124.829153 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -202.543797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.543797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.543797 (E_RNA) where: Base-Base interactions energy: -103.257 where: short stacking energy: -53.857 Base-Backbone interact. energy: -1.345 local terms energy: -97.941997 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: 4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -606.986825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.986825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986825 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -178.075 Base-Backbone interact. energy: -0.784 local terms energy: -196.263704 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -569.273365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.273365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273365 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -177.901 Base-Backbone interact. energy: -0.263 local terms energy: -199.285104 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -534.870227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.870227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870227 (E_RNA) where: Base-Base interactions energy: -355.060 where: short stacking energy: -144.633 Base-Backbone interact. energy: -1.668 local terms energy: -178.142662 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -486.293072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.293072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293072 (E_RNA) where: Base-Base interactions energy: -306.620 where: short stacking energy: -163.920 Base-Backbone interact. energy: 0.215 local terms energy: -179.887558 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -43.877 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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -514.293699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.293699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.293699 (E_RNA) where: Base-Base interactions energy: -354.976 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.697 local terms energy: -158.621012 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -376.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337971 (E_RNA) where: Base-Base interactions energy: -232.006 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.310 local terms energy: -144.021688 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -369.135747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.135747 (E_RNA) where: Base-Base interactions energy: -212.414 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.546 local terms energy: -156.175252 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -203.613765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.613765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.613765 (E_RNA) where: Base-Base interactions energy: -74.167 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.561 local terms energy: -128.885864 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -256.571929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.571929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.571929 (E_RNA) where: Base-Base interactions energy: -140.042 where: short stacking energy: -79.078 Base-Backbone interact. energy: -1.523 local terms energy: -115.007063 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -181.282319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.282319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.282319 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -59.728 Base-Backbone interact. energy: -1.771 local terms energy: -109.574197 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: 5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -621.473999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.473999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.473999 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -180.876 Base-Backbone interact. energy: -0.570 local terms energy: -208.022898 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -49.672 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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -557.826395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.826395 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.359 local terms energy: -194.867332 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -519.227316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.227316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.227316 (E_RNA) where: Base-Base interactions energy: -345.032 where: short stacking energy: -146.850 Base-Backbone interact. energy: 0.070 local terms energy: -174.265441 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -545.070961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.070961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070961 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.180 local terms energy: -186.470114 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -453.552206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.552206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.552206 (E_RNA) where: Base-Base interactions energy: -284.176 where: short stacking energy: -127.159 Base-Backbone interact. energy: -1.066 local terms energy: -168.310109 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -36.677 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: 17 Temperature: 1.150000 Total energy: -401.997537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.997537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.997537 (E_RNA) where: Base-Base interactions energy: -247.859 where: short stacking energy: -120.706 Base-Backbone interact. energy: -2.539 local terms energy: -151.600170 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -14.471 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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -372.691696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.691696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.691696 (E_RNA) where: Base-Base interactions energy: -232.826 where: short stacking energy: -115.451 Base-Backbone interact. energy: -1.352 local terms energy: -138.513975 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -257.698036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.698036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.698036 (E_RNA) where: Base-Base interactions energy: -125.008 where: short stacking energy: -78.121 Base-Backbone interact. energy: 0.589 local terms energy: -133.278277 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -198.513925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.513925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.513925 (E_RNA) where: Base-Base interactions energy: -85.894 where: short stacking energy: -60.267 Base-Backbone interact. energy: 4.962 local terms energy: -117.581510 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -8.063 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -178.610024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.610024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.610024 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -47.824 Base-Backbone interact. energy: -0.663 local terms energy: -119.121406 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: 4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -606.193318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.193318 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -187.860 Base-Backbone interact. energy: -0.552 local terms energy: -203.400219 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -559.611375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.611375 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -163.299 Base-Backbone interact. energy: -1.251 local terms energy: -194.850725 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -45.818 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -553.219786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219786 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -136.121 Base-Backbone interact. energy: 0.165 local terms energy: -188.613867 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -524.075337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075337 (E_RNA) where: Base-Base interactions energy: -348.585 where: short stacking energy: -158.641 Base-Backbone interact. energy: 0.428 local terms energy: -175.918211 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -43.210 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -443.980560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.980560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.980560 (E_RNA) where: Base-Base interactions energy: -270.468 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.386 local terms energy: -173.126095 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -34.710 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -372.144330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.144330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.144330 (E_RNA) where: Base-Base interactions energy: -223.039 where: short stacking energy: -111.343 Base-Backbone interact. energy: -1.331 local terms energy: -147.773953 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -337.858763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.858763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.858763 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -83.338 Base-Backbone interact. energy: -1.022 local terms energy: -141.609453 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -13.624 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -255.769779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.769779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.769779 (E_RNA) where: Base-Base interactions energy: -140.567 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.880 local terms energy: -114.322266 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -221.924509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.924509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.924509 (E_RNA) where: Base-Base interactions energy: -76.338 where: short stacking energy: -72.118 Base-Backbone interact. energy: 2.062 local terms energy: -147.648830 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -267.878387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.878387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.878387 (E_RNA) where: Base-Base interactions energy: -144.288 where: short stacking energy: -65.670 Base-Backbone interact. energy: -2.158 local terms energy: -121.432944 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -604.006767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006767 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -180.407 Base-Backbone interact. energy: -1.331 local terms energy: -188.850504 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -41.405 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: 19 Temperature: 0.950000 Total energy: -554.629081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629081 (E_RNA) where: Base-Base interactions energy: -367.489 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.117 local terms energy: -187.023857 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -543.282885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.282885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282885 (E_RNA) where: Base-Base interactions energy: -348.838 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.781 local terms energy: -193.664215 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -529.564356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.564356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.564356 (E_RNA) where: Base-Base interactions energy: -350.123 where: short stacking energy: -152.345 Base-Backbone interact. energy: -1.043 local terms energy: -178.399033 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -23.473 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -425.576632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.576632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.576632 (E_RNA) where: Base-Base interactions energy: -264.128 where: short stacking energy: -124.368 Base-Backbone interact. energy: -1.190 local terms energy: -160.258991 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -28.863 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -377.285317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.285317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.285317 (E_RNA) where: Base-Base interactions energy: -219.043 where: short stacking energy: -106.486 Base-Backbone interact. energy: -0.314 local terms energy: -157.928935 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -15.325 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: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -339.042750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.042750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.042750 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -102.531 Base-Backbone interact. energy: -1.199 local terms energy: -127.946318 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -269.428802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.428802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.428802 (E_RNA) where: Base-Base interactions energy: -137.768 where: short stacking energy: -72.552 Base-Backbone interact. energy: 0.345 local terms energy: -132.005623 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -173.973445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.973445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.973445 (E_RNA) where: Base-Base interactions energy: -70.034 where: short stacking energy: -61.236 Base-Backbone interact. energy: -0.605 local terms energy: -103.334491 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: 8.209 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -308.160823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.160823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.160823 (E_RNA) where: Base-Base interactions energy: -177.824 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.862 local terms energy: -129.474800 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -601.507307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507307 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -184.480 Base-Backbone interact. energy: 0.097 local terms energy: -199.368764 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -570.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.171767 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -157.196 Base-Backbone interact. energy: -1.043 local terms energy: -192.703816 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -552.605262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.605262 (E_RNA) where: Base-Base interactions energy: -363.105 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.068 local terms energy: -189.431597 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -513.483738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.483738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.483738 (E_RNA) where: Base-Base interactions energy: -327.422 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.306 local terms energy: -185.755888 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -440.189126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.189126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.189126 (E_RNA) where: Base-Base interactions energy: -271.624 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.254 local terms energy: -168.311427 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -412.728178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.728178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.728178 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.812 local terms energy: -162.619495 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -29.736 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -296.031908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.031908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.031908 (E_RNA) where: Base-Base interactions energy: -173.261 where: short stacking energy: -86.782 Base-Backbone interact. energy: 0.933 local terms energy: -123.703987 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -349.456970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.456970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.456970 (E_RNA) where: Base-Base interactions energy: -201.927 where: short stacking energy: -85.904 Base-Backbone interact. energy: -0.624 local terms energy: -146.905847 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -18.031 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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -306.846542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.846542 (E_RNA) where: Base-Base interactions energy: -180.759 where: short stacking energy: -97.244 Base-Backbone interact. energy: -1.144 local terms energy: -124.943955 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -178.827518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.827518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.827518 (E_RNA) where: Base-Base interactions energy: -69.603 where: short stacking energy: -67.026 Base-Backbone interact. energy: -1.052 local terms energy: -108.172864 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: 4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -616.460685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.460685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.460685 (E_RNA) where: Base-Base interactions energy: -410.861 where: short stacking energy: -188.237 Base-Backbone interact. energy: -1.415 local terms energy: -204.184130 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -28.472 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -592.111878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.111878 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.167 local terms energy: -190.401462 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -52.731 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: 21 Temperature: 1.000000 Total energy: -575.648112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648112 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.869 local terms energy: -173.317771 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -495.077001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.077001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.077001 (E_RNA) where: Base-Base interactions energy: -311.182 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.485 local terms energy: -183.409991 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -500.886404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.886404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.886404 (E_RNA) where: Base-Base interactions energy: -321.589 where: short stacking energy: -153.070 Base-Backbone interact. energy: -1.244 local terms energy: -178.054020 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -400.765402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.765402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.765402 (E_RNA) where: Base-Base interactions energy: -247.434 where: short stacking energy: -123.599 Base-Backbone interact. energy: -1.014 local terms energy: -152.317416 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -318.672201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.672201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.672201 (E_RNA) where: Base-Base interactions energy: -187.491 where: short stacking energy: -109.096 Base-Backbone interact. energy: -1.701 local terms energy: -129.480629 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -351.086513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.086513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.086513 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -110.254 Base-Backbone interact. energy: 0.738 local terms energy: -123.360786 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -351.567008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.567008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.567008 (E_RNA) where: Base-Base interactions energy: -219.702 where: short stacking energy: -93.269 Base-Backbone interact. energy: -1.340 local terms energy: -130.524776 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.386 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -174.137702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.137702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.137702 (E_RNA) where: Base-Base interactions energy: -71.424 where: short stacking energy: -51.697 Base-Backbone interact. energy: -0.619 local terms energy: -102.094573 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: 9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -635.301376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.301376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.301376 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -191.650 Base-Backbone interact. energy: 0.950 local terms energy: -215.834126 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -53.181 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -588.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744221 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -174.087 Base-Backbone interact. energy: 0.951 local terms energy: -201.999226 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -52.953 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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -538.187929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.187929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.187929 (E_RNA) where: Base-Base interactions energy: -349.256 where: short stacking energy: -141.556 Base-Backbone interact. energy: -1.411 local terms energy: -187.521423 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -525.397905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.397905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.397905 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.973 local terms energy: -153.492127 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -511.361322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.361322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.361322 (E_RNA) where: Base-Base interactions energy: -328.010 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.482 local terms energy: -182.869724 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -395.413057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.413057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.413057 (E_RNA) where: Base-Base interactions energy: -233.812 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.416 local terms energy: -161.185065 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -360.682274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.682274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.682274 (E_RNA) where: Base-Base interactions energy: -221.081 where: short stacking energy: -96.530 Base-Backbone interact. energy: -1.003 local terms energy: -138.597979 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -336.806584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.806584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.806584 (E_RNA) where: Base-Base interactions energy: -206.177 where: short stacking energy: -102.622 Base-Backbone interact. energy: 3.083 local terms energy: -133.712237 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -11.777 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -295.264680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.264680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.264680 (E_RNA) where: Base-Base interactions energy: -155.042 where: short stacking energy: -87.902 Base-Backbone interact. energy: 0.039 local terms energy: -140.262481 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -18.822 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -185.309839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.309839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.309839 (E_RNA) where: Base-Base interactions energy: -76.036 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.173 local terms energy: -109.101398 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: 5.743 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -621.205235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.205235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.205235 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -195.752 Base-Backbone interact. energy: -1.687 local terms energy: -202.789190 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -588.858469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858469 (E_RNA) where: Base-Base interactions energy: -391.644 where: short stacking energy: -158.633 Base-Backbone interact. energy: -1.074 local terms energy: -196.141055 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -51.819 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -532.970435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.970435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.970435 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -158.331 Base-Backbone interact. energy: -2.222 local terms energy: -174.700175 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -514.214025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.214025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.214025 (E_RNA) where: Base-Base interactions energy: -311.478 where: short stacking energy: -154.940 Base-Backbone interact. energy: 0.335 local terms energy: -203.070926 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -538.487616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.487616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487616 (E_RNA) where: Base-Base interactions energy: -371.918 where: short stacking energy: -158.379 Base-Backbone interact. energy: -1.963 local terms energy: -164.606196 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -31.896 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -416.600045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.600045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.600045 (E_RNA) where: Base-Base interactions energy: -253.846 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.615 local terms energy: -162.139559 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -361.142346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.142346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.142346 (E_RNA) where: Base-Base interactions energy: -206.854 where: short stacking energy: -100.418 Base-Backbone interact. energy: -0.672 local terms energy: -153.616162 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -309.592979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.592979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.592979 (E_RNA) where: Base-Base interactions energy: -177.793 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.564 local terms energy: -131.236375 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -323.036210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.036210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.036210 (E_RNA) where: Base-Base interactions energy: -191.361 where: short stacking energy: -106.287 Base-Backbone interact. energy: 0.989 local terms energy: -132.664830 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -20.693 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -178.831801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.831801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.831801 (E_RNA) where: Base-Base interactions energy: -74.719 where: short stacking energy: -54.154 Base-Backbone interact. energy: 0.453 local terms energy: -104.565661 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -14.488 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -609.955265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.955265 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -168.353 Base-Backbone interact. energy: 0.424 local terms energy: -202.678799 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -602.209253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.209253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209253 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -184.752 Base-Backbone interact. energy: 1.580 local terms energy: -211.262661 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -552.754132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.754132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.754132 (E_RNA) where: Base-Base interactions energy: -358.152 where: short stacking energy: -185.916 Base-Backbone interact. energy: -0.021 local terms energy: -194.581195 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -55.920 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: 24 Temperature: 1.050000 Total energy: -511.751798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.751798 (E_RNA) where: Base-Base interactions energy: -337.851 where: short stacking energy: -140.301 Base-Backbone interact. energy: -1.134 local terms energy: -172.766751 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -531.034390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.034390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.034390 (E_RNA) where: Base-Base interactions energy: -362.425 where: short stacking energy: -133.920 Base-Backbone interact. energy: -1.044 local terms energy: -167.565138 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -421.223480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.223480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.223480 (E_RNA) where: Base-Base interactions energy: -251.360 where: short stacking energy: -111.499 Base-Backbone interact. energy: -1.001 local terms energy: -168.861829 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -344.139019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.139019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.139019 (E_RNA) where: Base-Base interactions energy: -202.458 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.699 local terms energy: -140.981691 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -289.599859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.599859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.599859 (E_RNA) where: Base-Base interactions energy: -150.020 where: short stacking energy: -85.952 Base-Backbone interact. energy: -1.126 local terms energy: -138.453752 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -12.312 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: 24 Temperature: 1.300000 Total energy: -330.646560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.646560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.646560 (E_RNA) where: Base-Base interactions energy: -200.980 where: short stacking energy: -94.744 Base-Backbone interact. energy: 1.170 local terms energy: -130.837206 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -235.760382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.760382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.760382 (E_RNA) where: Base-Base interactions energy: -102.334 where: short stacking energy: -60.183 Base-Backbone interact. energy: -0.142 local terms energy: -133.284687 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -606.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479648 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.364 local terms energy: -203.902834 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -610.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066114 (E_RNA) where: Base-Base interactions energy: -406.798 where: short stacking energy: -185.101 Base-Backbone interact. energy: -0.106 local terms energy: -203.161874 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -540.056879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.056879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056879 (E_RNA) where: Base-Base interactions energy: -360.119 where: short stacking energy: -164.142 Base-Backbone interact. energy: 0.813 local terms energy: -180.750858 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -579.970482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970482 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -160.181 Base-Backbone interact. energy: 0.159 local terms energy: -170.381706 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -39.513 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -486.508173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.508173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.508173 (E_RNA) where: Base-Base interactions energy: -324.238 where: short stacking energy: -144.375 Base-Backbone interact. energy: -2.226 local terms energy: -160.043971 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -32.425 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -418.541078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.541078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.541078 (E_RNA) where: Base-Base interactions energy: -249.596 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.243 local terms energy: -168.701955 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -357.418246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.418246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.418246 (E_RNA) where: Base-Base interactions energy: -204.002 where: short stacking energy: -93.142 Base-Backbone interact. energy: -1.113 local terms energy: -152.303855 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -385.860579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.860579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.860579 (E_RNA) where: Base-Base interactions energy: -239.906 where: short stacking energy: -106.025 Base-Backbone interact. energy: 1.676 local terms energy: -147.630814 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -20.483 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: 25 Temperature: 1.300000 Total energy: -264.036478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.036478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.036478 (E_RNA) where: Base-Base interactions energy: -129.659 where: short stacking energy: -69.622 Base-Backbone interact. energy: 0.911 local terms energy: -135.288593 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -169.898488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.898488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.898488 (E_RNA) where: Base-Base interactions energy: -47.788 where: short stacking energy: -47.368 Base-Backbone interact. energy: -0.139 local terms energy: -121.970975 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -620.275869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.275869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.275869 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -191.599 Base-Backbone interact. energy: 0.239 local terms energy: -209.355463 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -596.256912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256912 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.656 local terms energy: -198.330961 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -602.275241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.275241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.275241 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.768 local terms energy: -184.229571 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -524.648637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648637 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -163.499 Base-Backbone interact. energy: 0.790 local terms energy: -191.052984 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -496.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.728447 (E_RNA) where: Base-Base interactions energy: -307.754 where: short stacking energy: -135.868 Base-Backbone interact. energy: -2.836 local terms energy: -186.138115 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -38.058 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: 26 Temperature: 1.150000 Total energy: -421.971696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.971696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.971696 (E_RNA) where: Base-Base interactions energy: -264.341 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.116 local terms energy: -157.515138 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -401.593412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.593412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.593412 (E_RNA) where: Base-Base interactions energy: -252.457 where: short stacking energy: -105.428 Base-Backbone interact. energy: 0.704 local terms energy: -149.839975 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -335.364703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.364703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.364703 (E_RNA) where: Base-Base interactions energy: -190.198 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.880 local terms energy: -144.286203 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -260.310970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.310970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.310970 (E_RNA) where: Base-Base interactions energy: -130.383 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.056 local terms energy: -129.872616 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -225.788379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.788379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.788379 (E_RNA) where: Base-Base interactions energy: -100.353 where: short stacking energy: -67.124 Base-Backbone interact. energy: -0.313 local terms energy: -125.122232 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -612.946131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.946131 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -191.165 Base-Backbone interact. energy: 0.480 local terms energy: -209.897063 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -618.612427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.612427 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.168 local terms energy: -180.291923 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -585.195284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195284 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -153.207 Base-Backbone interact. energy: 3.179 local terms energy: -187.097053 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.675 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -492.238214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.238214 (E_RNA) where: Base-Base interactions energy: -308.137 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.095 local terms energy: -184.006475 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -503.592168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.592168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592168 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.376 local terms energy: -174.294078 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -471.891444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.891444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.891444 (E_RNA) where: Base-Base interactions energy: -312.324 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.524 local terms energy: -159.043327 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -379.980706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980706 (E_RNA) where: Base-Base interactions energy: -231.443 where: short stacking energy: -100.824 Base-Backbone interact. energy: 0.895 local terms energy: -149.432311 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -324.395379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.395379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.395379 (E_RNA) where: Base-Base interactions energy: -179.977 where: short stacking energy: -85.562 Base-Backbone interact. energy: 0.359 local terms energy: -144.778255 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -231.419133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.419133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.419133 (E_RNA) where: Base-Base interactions energy: -106.467 where: short stacking energy: -66.376 Base-Backbone interact. energy: -0.181 local terms energy: -124.771276 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -219.463135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.463135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.463135 (E_RNA) where: Base-Base interactions energy: -102.415 where: short stacking energy: -62.634 Base-Backbone interact. energy: 0.766 local terms energy: -117.814486 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -629.767516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.767516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.767516 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -162.584 Base-Backbone interact. energy: -3.006 local terms energy: -197.952656 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -38.487 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -625.817856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.817856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.817856 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -182.402 Base-Backbone interact. energy: 1.079 local terms energy: -206.506354 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -571.506772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.506772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.506772 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.805 local terms energy: -187.015152 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -517.097944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.097944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.097944 (E_RNA) where: Base-Base interactions energy: -334.038 where: short stacking energy: -146.432 Base-Backbone interact. energy: 0.504 local terms energy: -183.563571 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -496.280620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.280620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.280620 (E_RNA) where: Base-Base interactions energy: -328.946 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.069 local terms energy: -167.265404 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -504.106726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.106726 (E_RNA) where: Base-Base interactions energy: -335.565 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.378 local terms energy: -168.163444 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -35.420 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -392.715976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.715976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.715976 (E_RNA) where: Base-Base interactions energy: -245.080 where: short stacking energy: -117.554 Base-Backbone interact. energy: -1.929 local terms energy: -145.706637 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -338.500885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.500885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.500885 (E_RNA) where: Base-Base interactions energy: -194.332 where: short stacking energy: -96.812 Base-Backbone interact. energy: -1.250 local terms energy: -142.919124 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -271.555456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.555456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.555456 (E_RNA) where: Base-Base interactions energy: -137.493 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.146 local terms energy: -133.916089 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -172.277627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.277627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.277627 (E_RNA) where: Base-Base interactions energy: -73.922 where: short stacking energy: -72.444 Base-Backbone interact. energy: -0.390 local terms energy: -97.965625 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -612.724087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.724087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.724087 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -173.668 Base-Backbone interact. energy: -0.704 local terms energy: -176.325147 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -606.037075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037075 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -195.117 Base-Backbone interact. energy: -0.611 local terms energy: -194.476454 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -587.633248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.633248 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.866 local terms energy: -185.581962 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -525.486131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.486131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.486131 (E_RNA) where: Base-Base interactions energy: -341.676 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.484 local terms energy: -183.325817 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -49.506 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: 29 Temperature: 1.100000 Total energy: -506.453802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.453802 (E_RNA) where: Base-Base interactions energy: -335.162 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.162 local terms energy: -171.130180 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -517.990137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.990137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.990137 (E_RNA) where: Base-Base interactions energy: -349.588 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.807 local terms energy: -167.595145 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -372.951782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.951782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.951782 (E_RNA) where: Base-Base interactions energy: -219.052 where: short stacking energy: -109.896 Base-Backbone interact. energy: -1.723 local terms energy: -152.176399 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -21.040 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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -341.108282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.108282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.108282 (E_RNA) where: Base-Base interactions energy: -201.357 where: short stacking energy: -104.227 Base-Backbone interact. energy: -1.281 local terms energy: -138.470347 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -20.058 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -232.261618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.261618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.261618 (E_RNA) where: Base-Base interactions energy: -113.447 where: short stacking energy: -62.948 Base-Backbone interact. energy: -0.673 local terms energy: -118.141858 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -181.530554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.530554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.530554 (E_RNA) where: Base-Base interactions energy: -77.057 where: short stacking energy: -36.242 Base-Backbone interact. energy: -2.455 local terms energy: -102.018872 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: 8.974 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -637.242257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.242257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.242257 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -196.473 Base-Backbone interact. energy: -0.351 local terms energy: -218.445442 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -638.256418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.256418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.256418 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.672 local terms energy: -193.547368 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -566.530904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530904 (E_RNA) where: Base-Base interactions energy: -375.367 where: short stacking energy: -173.631 Base-Backbone interact. energy: -1.043 local terms energy: -190.120623 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -534.236617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.236617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.236617 (E_RNA) where: Base-Base interactions energy: -366.224 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.256 local terms energy: -167.756634 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -46.819 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -522.780221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.780221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.780221 (E_RNA) where: Base-Base interactions energy: -340.286 where: short stacking energy: -145.944 Base-Backbone interact. energy: -2.433 local terms energy: -180.061568 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -486.470881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.470881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.470881 (E_RNA) where: Base-Base interactions energy: -325.339 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.280 local terms energy: -160.851951 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -359.438761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438761 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -103.702 Base-Backbone interact. energy: -0.462 local terms energy: -133.995505 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -12.623 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: 30 Temperature: 1.250000 Total energy: -357.049064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.049064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.049064 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -104.896 Base-Backbone interact. energy: -1.231 local terms energy: -145.573169 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -214.325848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.325848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.325848 (E_RNA) where: Base-Base interactions energy: -108.404 where: short stacking energy: -65.611 Base-Backbone interact. energy: -1.197 local terms energy: -104.724972 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: 1.307 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: 30 Temperature: 1.350000 Total energy: -196.749986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.749986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.749986 (E_RNA) where: Base-Base interactions energy: -88.455 where: short stacking energy: -59.787 Base-Backbone interact. energy: 0.608 local terms energy: -108.903286 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -612.550995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.550995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.550995 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -187.801 Base-Backbone interact. energy: 0.152 local terms energy: -207.371673 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -50.957 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -629.715404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.715404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.715404 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -172.639 Base-Backbone interact. energy: -1.125 local terms energy: -185.003014 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -36.594 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -575.225240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.225240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225240 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -154.432 Base-Backbone interact. energy: 1.324 local terms energy: -194.336235 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -552.135056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135056 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -154.930 Base-Backbone interact. energy: -1.333 local terms energy: -182.143154 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -531.944600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.944600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944600 (E_RNA) where: Base-Base interactions energy: -343.892 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.085 local terms energy: -187.967390 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -486.043988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.043988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043988 (E_RNA) where: Base-Base interactions energy: -319.842 where: short stacking energy: -139.936 Base-Backbone interact. energy: -0.084 local terms energy: -166.118134 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -332.011657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.011657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.011657 (E_RNA) where: Base-Base interactions energy: -193.321 where: short stacking energy: -100.394 Base-Backbone interact. energy: 0.177 local terms energy: -138.867293 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -340.638691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.638691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.638691 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -103.178 Base-Backbone interact. energy: 0.906 local terms energy: -134.071803 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -188.275433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.275433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.275433 (E_RNA) where: Base-Base interactions energy: -65.932 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.355 local terms energy: -121.988096 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -172.487406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.487406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.487406 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -49.019 Base-Backbone interact. energy: -0.172 local terms energy: -121.011192 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: 1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -605.656956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.656956 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -180.874 Base-Backbone interact. energy: -0.954 local terms energy: -205.985899 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -27.734 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -620.336513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.336513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.336513 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -180.907 Base-Backbone interact. energy: -0.522 local terms energy: -186.744203 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -558.439821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.439821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439821 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.050 local terms energy: -186.826172 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -575.014178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014178 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.369 local terms energy: -189.317344 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -513.957253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.957253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.957253 (E_RNA) where: Base-Base interactions energy: -328.827 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.821 local terms energy: -184.309904 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -503.764383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764383 (E_RNA) where: Base-Base interactions energy: -331.426 where: short stacking energy: -131.589 Base-Backbone interact. energy: 1.066 local terms energy: -173.404977 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -380.963745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.963745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.963745 (E_RNA) where: Base-Base interactions energy: -229.036 where: short stacking energy: -108.266 Base-Backbone interact. energy: -0.796 local terms energy: -151.131889 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -330.344699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.344699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.344699 (E_RNA) where: Base-Base interactions energy: -204.802 where: short stacking energy: -103.351 Base-Backbone interact. energy: -0.600 local terms energy: -124.942871 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -188.429604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429604 (E_RNA) where: Base-Base interactions energy: -77.627 where: short stacking energy: -53.938 Base-Backbone interact. energy: -0.808 local terms energy: -109.994229 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: 8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -179.066641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.066641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.066641 (E_RNA) where: Base-Base interactions energy: -63.107 where: short stacking energy: -58.140 Base-Backbone interact. energy: -1.219 local terms energy: -114.741174 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -0.471 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -605.578883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578883 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -174.736 Base-Backbone interact. energy: -1.265 local terms energy: -191.754931 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -612.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.124919 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.493 local terms energy: -193.253817 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -563.008110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.008110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008110 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.740 local terms energy: -186.566956 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -555.978708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.978708 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -168.089 Base-Backbone interact. energy: 1.896 local terms energy: -179.775003 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -47.673 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -513.253165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.253165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.253165 (E_RNA) where: Base-Base interactions energy: -339.480 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.348 local terms energy: -173.425615 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -491.524298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.524298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.524298 (E_RNA) where: Base-Base interactions energy: -325.025 where: short stacking energy: -140.637 Base-Backbone interact. energy: 0.599 local terms energy: -167.099030 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -42.442 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -381.271901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.271901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.271901 (E_RNA) where: Base-Base interactions energy: -251.246 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.655 local terms energy: -129.371193 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -12.504 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -343.256015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.256015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.256015 (E_RNA) where: Base-Base interactions energy: -202.597 where: short stacking energy: -100.308 Base-Backbone interact. energy: 1.747 local terms energy: -142.405230 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -257.370876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.370876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.370876 (E_RNA) where: Base-Base interactions energy: -131.799 where: short stacking energy: -64.409 Base-Backbone interact. energy: -0.906 local terms energy: -124.665494 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -9.222 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -199.630533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.630533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.630533 (E_RNA) where: Base-Base interactions energy: -82.542 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.799 local terms energy: -116.289827 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -5.759 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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -619.795386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.795386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.795386 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -178.921 Base-Backbone interact. energy: -0.696 local terms energy: -191.689790 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -44.069 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -633.187958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.187958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.187958 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -187.927 Base-Backbone interact. energy: -1.174 local terms energy: -187.934859 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -564.880655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880655 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.765 local terms energy: -176.659130 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -523.867630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.867630 (E_RNA) where: Base-Base interactions energy: -352.379 where: short stacking energy: -150.355 Base-Backbone interact. energy: -2.205 local terms energy: -169.284473 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -41.497 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: 34 Temperature: 1.100000 Total energy: -505.968961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.968961 (E_RNA) where: Base-Base interactions energy: -342.751 where: short stacking energy: -150.869 Base-Backbone interact. energy: 0.516 local terms energy: -163.733713 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -492.427804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427804 (E_RNA) where: Base-Base interactions energy: -324.862 where: short stacking energy: -139.370 Base-Backbone interact. energy: -0.151 local terms energy: -167.415511 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -365.544869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.544869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.544869 (E_RNA) where: Base-Base interactions energy: -229.739 where: short stacking energy: -100.495 Base-Backbone interact. energy: -0.209 local terms energy: -135.597348 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -353.595713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.595713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.595713 (E_RNA) where: Base-Base interactions energy: -227.965 where: short stacking energy: -99.963 Base-Backbone interact. energy: -0.471 local terms energy: -125.159025 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -283.867690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.867690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.867690 (E_RNA) where: Base-Base interactions energy: -155.200 where: short stacking energy: -68.156 Base-Backbone interact. energy: 0.715 local terms energy: -129.382324 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -196.943488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.943488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.943488 (E_RNA) where: Base-Base interactions energy: -82.411 where: short stacking energy: -56.095 Base-Backbone interact. energy: -1.137 local terms energy: -113.396062 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -594.642648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.642648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.642648 (E_RNA) where: Base-Base interactions energy: -406.325 where: short stacking energy: -177.917 Base-Backbone interact. energy: -0.736 local terms energy: -187.581170 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -642.928566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.928566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.928566 (E_RNA) where: Base-Base interactions energy: -449.491 where: short stacking energy: -181.590 Base-Backbone interact. energy: 0.231 local terms energy: -193.668630 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -593.998673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.998673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998673 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.732 local terms energy: -188.685298 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -42.190 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: 35 Temperature: 1.050000 Total energy: -514.938560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.938560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.938560 (E_RNA) where: Base-Base interactions energy: -321.939 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.572 local terms energy: -192.427643 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -508.727019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.727019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.727019 (E_RNA) where: Base-Base interactions energy: -331.994 where: short stacking energy: -149.231 Base-Backbone interact. energy: -1.149 local terms energy: -175.583637 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -16.842 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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -492.127941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.127941 (E_RNA) where: Base-Base interactions energy: -329.119 where: short stacking energy: -132.294 Base-Backbone interact. energy: -0.767 local terms energy: -162.241746 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -401.920210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.920210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.920210 (E_RNA) where: Base-Base interactions energy: -251.233 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.716 local terms energy: -149.971389 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -15.952 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: 35 Temperature: 1.250000 Total energy: -372.181639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181639 (E_RNA) where: Base-Base interactions energy: -227.889 where: short stacking energy: -102.534 Base-Backbone interact. energy: 0.855 local terms energy: -145.147276 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -248.484559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.484559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.484559 (E_RNA) where: Base-Base interactions energy: -122.993 where: short stacking energy: -65.420 Base-Backbone interact. energy: 1.829 local terms energy: -127.320565 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -209.160020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.160020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.160020 (E_RNA) where: Base-Base interactions energy: -80.254 where: short stacking energy: -68.624 Base-Backbone interact. energy: 0.607 local terms energy: -129.513200 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -639.072689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.072689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.072689 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.433 local terms energy: -201.971878 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -587.661471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661471 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -177.603 Base-Backbone interact. energy: -2.445 local terms energy: -191.907833 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -583.415705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.415705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415705 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -158.961 Base-Backbone interact. energy: 0.244 local terms energy: -188.577267 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -522.391397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.391397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.391397 (E_RNA) where: Base-Base interactions energy: -339.450 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.352 local terms energy: -182.589525 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -505.200812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.200812 (E_RNA) where: Base-Base interactions energy: -336.921 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.497 local terms energy: -167.782825 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -497.726979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.726979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.726979 (E_RNA) where: Base-Base interactions energy: -340.429 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.119 local terms energy: -157.179871 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -394.378560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.378560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.378560 (E_RNA) where: Base-Base interactions energy: -248.169 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.093 local terms energy: -146.116534 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -351.441132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.441132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.441132 (E_RNA) where: Base-Base interactions energy: -223.390 where: short stacking energy: -101.003 Base-Backbone interact. energy: -1.205 local terms energy: -126.846409 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -21.143 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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -260.540718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.540718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.540718 (E_RNA) where: Base-Base interactions energy: -126.661 where: short stacking energy: -80.960 Base-Backbone interact. energy: -0.320 local terms energy: -133.559474 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -12.048 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: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -184.690383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.690383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.690383 (E_RNA) where: Base-Base interactions energy: -72.872 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.575 local terms energy: -111.243004 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -649.609356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.609356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.609356 (E_RNA) where: Base-Base interactions energy: -453.038 where: short stacking energy: -179.724 Base-Backbone interact. energy: -1.180 local terms energy: -195.391786 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -604.374850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.374850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374850 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -171.103 Base-Backbone interact. energy: -2.233 local terms energy: -196.769825 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -567.538699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.538699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538699 (E_RNA) where: Base-Base interactions energy: -393.432 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.500 local terms energy: -173.607195 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -532.163986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.163986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.163986 (E_RNA) where: Base-Base interactions energy: -353.408 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.318 local terms energy: -178.438331 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -537.752900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.752900 (E_RNA) where: Base-Base interactions energy: -350.125 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.948 local terms energy: -186.679619 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -481.259609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.259609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.259609 (E_RNA) where: Base-Base interactions energy: -304.529 where: short stacking energy: -136.127 Base-Backbone interact. energy: -1.285 local terms energy: -175.445528 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -354.137023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.137023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.137023 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -98.954 Base-Backbone interact. energy: -0.357 local terms energy: -145.535182 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -16.509 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: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -355.631217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.631217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.631217 (E_RNA) where: Base-Base interactions energy: -206.078 where: short stacking energy: -93.797 Base-Backbone interact. energy: -0.035 local terms energy: -149.517251 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -182.017081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.017081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.017081 (E_RNA) where: Base-Base interactions energy: -65.166 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.238 local terms energy: -116.613760 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -206.667546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.667546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.667546 (E_RNA) where: Base-Base interactions energy: -80.148 where: short stacking energy: -58.918 Base-Backbone interact. energy: -1.063 local terms energy: -125.457096 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -672.628190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.628190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.628190 (E_RNA) where: Base-Base interactions energy: -472.238 where: short stacking energy: -182.747 Base-Backbone interact. energy: 0.291 local terms energy: -200.681868 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.393 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -601.837031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837031 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.655 local terms energy: -177.158075 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -551.305006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.305006 (E_RNA) where: Base-Base interactions energy: -357.489 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.241 local terms energy: -193.574869 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -54.623 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -538.306840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306840 (E_RNA) where: Base-Base interactions energy: -358.332 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.303 local terms energy: -179.672099 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -536.215084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.215084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.215084 (E_RNA) where: Base-Base interactions energy: -357.521 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.149 local terms energy: -178.545443 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.264 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -440.737289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.737289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.737289 (E_RNA) where: Base-Base interactions energy: -297.398 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.908 local terms energy: -142.432004 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -346.560834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.560834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.560834 (E_RNA) where: Base-Base interactions energy: -202.880 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.308 local terms energy: -143.372372 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -313.658026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.658026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.658026 (E_RNA) where: Base-Base interactions energy: -159.517 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.584 local terms energy: -153.557171 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -202.482434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.482434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.482434 (E_RNA) where: Base-Base interactions energy: -88.845 where: short stacking energy: -65.225 Base-Backbone interact. energy: -1.032 local terms energy: -112.605719 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -207.625140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.625140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.625140 (E_RNA) where: Base-Base interactions energy: -102.177 where: short stacking energy: -70.444 Base-Backbone interact. energy: -0.495 local terms energy: -104.953310 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -649.278914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.278914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.278914 (E_RNA) where: Base-Base interactions energy: -465.842 where: short stacking energy: -187.780 Base-Backbone interact. energy: 0.438 local terms energy: -183.875642 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -613.046799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.046799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046799 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -182.901 Base-Backbone interact. energy: 0.069 local terms energy: -196.377621 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -565.388224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388224 (E_RNA) where: Base-Base interactions energy: -379.372 where: short stacking energy: -168.825 Base-Backbone interact. energy: -1.779 local terms energy: -184.237279 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -46.186 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -540.513421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.513421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513421 (E_RNA) where: Base-Base interactions energy: -348.209 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.374 local terms energy: -191.929922 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -505.101745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.101745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101745 (E_RNA) where: Base-Base interactions energy: -330.866 where: short stacking energy: -134.794 Base-Backbone interact. energy: 2.009 local terms energy: -176.244941 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -404.481192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.481192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.481192 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -123.663 Base-Backbone interact. energy: -0.085 local terms energy: -135.424549 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -322.242088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.242088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.242088 (E_RNA) where: Base-Base interactions energy: -185.701 where: short stacking energy: -86.534 Base-Backbone interact. energy: -0.928 local terms energy: -135.613052 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -330.190555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.190555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190555 (E_RNA) where: Base-Base interactions energy: -178.963 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.395 local terms energy: -150.833172 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -246.101951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.101951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.101951 (E_RNA) where: Base-Base interactions energy: -128.704 where: short stacking energy: -61.267 Base-Backbone interact. energy: 0.202 local terms energy: -117.600829 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -213.454360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.454360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.454360 (E_RNA) where: Base-Base interactions energy: -97.942 where: short stacking energy: -59.632 Base-Backbone interact. energy: 1.022 local terms energy: -116.534191 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -640.543910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.543910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.543910 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -181.958 Base-Backbone interact. energy: -0.827 local terms energy: -198.885949 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -47.396 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -609.522400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.522400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522400 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -180.278 Base-Backbone interact. energy: 1.287 local terms energy: -193.295760 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -571.518469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.518469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518469 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -178.202 Base-Backbone interact. energy: -1.057 local terms energy: -194.417535 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -539.282512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282512 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.335 local terms energy: -173.265389 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -526.887479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.887479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.887479 (E_RNA) where: Base-Base interactions energy: -343.690 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.385 local terms energy: -182.811886 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -389.157742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.157742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.157742 (E_RNA) where: Base-Base interactions energy: -227.730 where: short stacking energy: -100.873 Base-Backbone interact. energy: -0.889 local terms energy: -160.538976 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -343.787240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.787240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.787240 (E_RNA) where: Base-Base interactions energy: -212.817 where: short stacking energy: -109.140 Base-Backbone interact. energy: 0.389 local terms energy: -131.359444 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -282.694130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.694130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.694130 (E_RNA) where: Base-Base interactions energy: -139.023 where: short stacking energy: -93.453 Base-Backbone interact. energy: -0.635 local terms energy: -143.035893 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -269.501686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.501686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.501686 (E_RNA) where: Base-Base interactions energy: -137.164 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.334 local terms energy: -132.003368 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -177.413528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.413528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.413528 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -41.982 Base-Backbone interact. energy: -2.218 local terms energy: -124.591807 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -627.977557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.977557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.977557 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.224 local terms energy: -199.305730 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -571.982450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.982450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982450 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.602 local terms energy: -185.094672 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -585.820807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820807 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -164.390 Base-Backbone interact. energy: -2.669 local terms energy: -177.705012 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -46.703 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -550.412359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.412359 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -169.473 Base-Backbone interact. energy: -2.302 local terms energy: -170.580896 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -535.958011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.958011 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.814 local terms energy: -169.549309 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -395.612139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.612139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.612139 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -136.600 Base-Backbone interact. energy: 0.078 local terms energy: -165.112466 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -355.153862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.153862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.153862 (E_RNA) where: Base-Base interactions energy: -208.828 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.537 local terms energy: -145.788660 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -21.196 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -262.455476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.455476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.455476 (E_RNA) where: Base-Base interactions energy: -143.281 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.286 local terms energy: -118.888474 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: 1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -286.905795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.905795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.905795 (E_RNA) where: Base-Base interactions energy: -158.735 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.518 local terms energy: -127.653321 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -179.625058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.625058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.625058 (E_RNA) where: Base-Base interactions energy: -80.715 where: short stacking energy: -48.747 Base-Backbone interact. energy: 1.952 local terms energy: -100.862099 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: 8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -635.678030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.678030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.678030 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.409 local terms energy: -190.962821 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -584.301049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.301049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.301049 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.658 local terms energy: -195.520074 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -612.629318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.629318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.629318 (E_RNA) where: Base-Base interactions energy: -419.356 where: short stacking energy: -189.458 Base-Backbone interact. energy: -0.757 local terms energy: -192.515829 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -552.954966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954966 (E_RNA) where: Base-Base interactions energy: -373.675 where: short stacking energy: -157.172 Base-Backbone interact. energy: 0.187 local terms energy: -179.467841 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -535.402006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.402006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.402006 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.097 local terms energy: -183.798562 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -376.541952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.541952 (E_RNA) where: Base-Base interactions energy: -223.129 where: short stacking energy: -113.615 Base-Backbone interact. energy: -0.812 local terms energy: -152.601020 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -351.440043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.440043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.440043 (E_RNA) where: Base-Base interactions energy: -213.041 where: short stacking energy: -101.136 Base-Backbone interact. energy: -1.560 local terms energy: -136.838408 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -18.828 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -281.508194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.508194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.508194 (E_RNA) where: Base-Base interactions energy: -151.073 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.418 local terms energy: -130.017285 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -14.196 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -259.564633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564633 (E_RNA) where: Base-Base interactions energy: -135.824 where: short stacking energy: -66.309 Base-Backbone interact. energy: 2.407 local terms energy: -126.148223 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: 3.098 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -185.645742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.645742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.645742 (E_RNA) where: Base-Base interactions energy: -74.059 where: short stacking energy: -44.289 Base-Backbone interact. energy: 1.846 local terms energy: -113.432315 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: 3.892 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: 43 Temperature: 0.900000 Total energy: -641.679659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.679659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.679659 (E_RNA) where: Base-Base interactions energy: -451.390 where: short stacking energy: -180.150 Base-Backbone interact. energy: -2.410 local terms energy: -187.879748 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -621.753710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.753710 (E_RNA) where: Base-Base interactions energy: -427.990 where: short stacking energy: -178.721 Base-Backbone interact. energy: -1.293 local terms energy: -192.470515 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -50.212 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -583.262920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.262920 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -160.509 Base-Backbone interact. energy: -1.247 local terms energy: -187.336241 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -538.484270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484270 (E_RNA) where: Base-Base interactions energy: -358.762 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.981 local terms energy: -178.741202 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -533.507434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.507434 (E_RNA) where: Base-Base interactions energy: -355.706 where: short stacking energy: -155.401 Base-Backbone interact. energy: -1.074 local terms energy: -176.727442 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -378.798258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.798258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.798258 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -120.556 Base-Backbone interact. energy: -1.572 local terms energy: -144.649738 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -356.213040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.213040 (E_RNA) where: Base-Base interactions energy: -216.100 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.477 local terms energy: -139.635973 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -259.423617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.423617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.423617 (E_RNA) where: Base-Base interactions energy: -138.654 where: short stacking energy: -77.688 Base-Backbone interact. energy: -0.459 local terms energy: -120.311056 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -267.803160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.803160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.803160 (E_RNA) where: Base-Base interactions energy: -131.446 where: short stacking energy: -82.185 Base-Backbone interact. energy: -0.562 local terms energy: -135.794698 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -170.199987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.199987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.199987 (E_RNA) where: Base-Base interactions energy: -59.600 where: short stacking energy: -54.477 Base-Backbone interact. energy: -1.023 local terms energy: -109.576884 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: 7.653 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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -634.567659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.567659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.567659 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.594 local terms energy: -195.773247 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -48.494 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -619.641763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.641763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.641763 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -169.216 Base-Backbone interact. energy: -1.414 local terms energy: -206.054305 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -49.230 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -565.332716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.332716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.332716 (E_RNA) where: Base-Base interactions energy: -371.316 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.158 local terms energy: -193.858311 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -45.165 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -567.701341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701341 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -152.856 Base-Backbone interact. energy: -2.163 local terms energy: -185.796303 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -527.790153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.790153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.790153 (E_RNA) where: Base-Base interactions energy: -355.717 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.714 local terms energy: -171.358932 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -404.355127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.355127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.355127 (E_RNA) where: Base-Base interactions energy: -246.550 where: short stacking energy: -117.638 Base-Backbone interact. energy: -0.526 local terms energy: -157.278755 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -392.692276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.692276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.692276 (E_RNA) where: Base-Base interactions energy: -241.162 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.664 local terms energy: -150.866385 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -281.094145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.094145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.094145 (E_RNA) where: Base-Base interactions energy: -152.967 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.332 local terms energy: -127.795128 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -268.902116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.902116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.902116 (E_RNA) where: Base-Base interactions energy: -140.523 where: short stacking energy: -75.929 Base-Backbone interact. energy: -1.421 local terms energy: -126.958876 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -175.118719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.118719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.118719 (E_RNA) where: Base-Base interactions energy: -62.969 where: short stacking energy: -60.444 Base-Backbone interact. energy: -0.986 local terms energy: -111.163306 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -652.284401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.284401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.284401 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -190.174 Base-Backbone interact. energy: -2.325 local terms energy: -204.442633 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -56.266 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -637.369700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.369700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.369700 (E_RNA) where: Base-Base interactions energy: -437.929 where: short stacking energy: -179.179 Base-Backbone interact. energy: -1.211 local terms energy: -198.229758 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -46.113 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -576.793487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.793487 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -153.612 Base-Backbone interact. energy: 1.295 local terms energy: -185.671622 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -571.491843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491843 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.483 local terms energy: -174.777418 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -517.770191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.770191 (E_RNA) where: Base-Base interactions energy: -340.903 where: short stacking energy: -144.800 Base-Backbone interact. energy: -0.172 local terms energy: -176.695681 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -396.634449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.634449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.634449 (E_RNA) where: Base-Base interactions energy: -244.905 where: short stacking energy: -122.367 Base-Backbone interact. energy: -0.029 local terms energy: -151.700594 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -369.325864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.325864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.325864 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.520 local terms energy: -145.613116 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -302.399122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.399122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.399122 (E_RNA) where: Base-Base interactions energy: -168.075 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.424 local terms energy: -133.900185 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -230.117055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.117055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.117055 (E_RNA) where: Base-Base interactions energy: -108.332 where: short stacking energy: -53.227 Base-Backbone interact. energy: 1.174 local terms energy: -122.959652 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -178.667784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.667784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.667784 (E_RNA) where: Base-Base interactions energy: -65.908 where: short stacking energy: -56.518 Base-Backbone interact. energy: 0.411 local terms energy: -113.170652 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -654.283575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.283575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.283575 (E_RNA) where: Base-Base interactions energy: -455.913 where: short stacking energy: -186.546 Base-Backbone interact. energy: -0.536 local terms energy: -197.834431 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.354 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -636.760172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.760172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.760172 (E_RNA) where: Base-Base interactions energy: -454.344 where: short stacking energy: -183.757 Base-Backbone interact. energy: 0.173 local terms energy: -182.589381 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -42.593 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -575.903243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903243 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -181.342 Base-Backbone interact. energy: -0.463 local terms energy: -177.534437 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -49.689 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -542.005357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.005357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.005357 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.434 local terms energy: -166.854418 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -515.202181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.202181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.202181 (E_RNA) where: Base-Base interactions energy: -340.420 where: short stacking energy: -142.710 Base-Backbone interact. energy: -1.404 local terms energy: -173.378322 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -40.532 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -417.273159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.273159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.273159 (E_RNA) where: Base-Base interactions energy: -254.374 where: short stacking energy: -127.126 Base-Backbone interact. energy: -1.167 local terms energy: -161.731952 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -28.702 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -345.984226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.984226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.984226 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -111.634 Base-Backbone interact. energy: -1.777 local terms energy: -136.488716 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -10.671 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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -327.052131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.052131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.052131 (E_RNA) where: Base-Base interactions energy: -180.099 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.616 local terms energy: -146.337364 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -198.306104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.306104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.306104 (E_RNA) where: Base-Base interactions energy: -77.675 where: short stacking energy: -76.376 Base-Backbone interact. energy: -0.949 local terms energy: -119.681762 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -14.181 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: 46 Temperature: 1.350000 Total energy: -246.530950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.530950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.530950 (E_RNA) where: Base-Base interactions energy: -120.247 where: short stacking energy: -77.557 Base-Backbone interact. energy: 0.357 local terms energy: -126.640449 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -652.743515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.743515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.743515 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -185.889 Base-Backbone interact. energy: -0.315 local terms energy: -209.316300 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -60.194 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -633.350788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.350788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.350788 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.619 local terms energy: -194.208327 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.118 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -587.483294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.483294 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.684 local terms energy: -182.716515 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -23.007 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -529.393238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.393238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.393238 (E_RNA) where: Base-Base interactions energy: -359.051 where: short stacking energy: -140.527 Base-Backbone interact. energy: -1.357 local terms energy: -168.984854 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -508.949956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.949956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.949956 (E_RNA) where: Base-Base interactions energy: -347.954 where: short stacking energy: -160.721 Base-Backbone interact. energy: 0.417 local terms energy: -161.413240 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -427.534096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.534096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.534096 (E_RNA) where: Base-Base interactions energy: -283.146 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.007 local terms energy: -144.381301 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -327.784246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.784246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.784246 (E_RNA) where: Base-Base interactions energy: -199.666 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.926 local terms energy: -127.192293 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -320.255435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.255435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.255435 (E_RNA) where: Base-Base interactions energy: -184.903 where: short stacking energy: -103.926 Base-Backbone interact. energy: -0.882 local terms energy: -134.470519 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -204.669628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.669628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.669628 (E_RNA) where: Base-Base interactions energy: -78.745 where: short stacking energy: -61.040 Base-Backbone interact. energy: -1.147 local terms energy: -124.777749 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -4.659 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -228.590238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.590238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.590238 (E_RNA) where: Base-Base interactions energy: -115.968 where: short stacking energy: -62.886 Base-Backbone interact. energy: 2.252 local terms energy: -114.873958 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -647.567595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.567595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.567595 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.471 local terms energy: -213.577789 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -636.733377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.733377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.733377 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -187.386 Base-Backbone interact. energy: -0.522 local terms energy: -182.690338 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -22.878 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -588.859046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.859046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859046 (E_RNA) where: Base-Base interactions energy: -394.425 where: short stacking energy: -176.211 Base-Backbone interact. energy: -0.461 local terms energy: -193.972689 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -526.650705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.650705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.650705 (E_RNA) where: Base-Base interactions energy: -352.238 where: short stacking energy: -139.506 Base-Backbone interact. energy: -1.100 local terms energy: -173.312447 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -457.527727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.527727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527727 (E_RNA) where: Base-Base interactions energy: -286.607 where: short stacking energy: -131.228 Base-Backbone interact. energy: -1.688 local terms energy: -169.232315 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -27.566 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: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -487.049954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049954 (E_RNA) where: Base-Base interactions energy: -330.524 where: short stacking energy: -132.927 Base-Backbone interact. energy: 0.952 local terms energy: -157.478148 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -345.480395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.480395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.480395 (E_RNA) where: Base-Base interactions energy: -222.743 where: short stacking energy: -115.538 Base-Backbone interact. energy: -1.275 local terms energy: -121.461748 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -285.497281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.497281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.497281 (E_RNA) where: Base-Base interactions energy: -144.104 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.864 local terms energy: -140.529339 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -7.685 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: 48 Temperature: 1.300000 Total energy: -235.803081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.803081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.803081 (E_RNA) where: Base-Base interactions energy: -112.131 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.798 local terms energy: -122.873442 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -187.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.440125 (E_RNA) where: Base-Base interactions energy: -78.691 where: short stacking energy: -66.787 Base-Backbone interact. energy: 0.155 local terms energy: -108.904325 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: 3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -652.633222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.633222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.633222 (E_RNA) where: Base-Base interactions energy: -454.702 where: short stacking energy: -193.974 Base-Backbone interact. energy: -0.613 local terms energy: -197.317811 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -620.475331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.475331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.475331 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.383 local terms energy: -196.792403 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -582.825941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.825941 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -174.923 Base-Backbone interact. energy: 0.012 local terms energy: -187.779209 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -521.673605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673605 (E_RNA) where: Base-Base interactions energy: -341.886 where: short stacking energy: -153.963 Base-Backbone interact. energy: -1.253 local terms energy: -178.534813 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -444.542880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.542880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.542880 (E_RNA) where: Base-Base interactions energy: -268.324 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.833 local terms energy: -175.385045 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -484.065329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.065329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.065329 (E_RNA) where: Base-Base interactions energy: -317.343 where: short stacking energy: -145.347 Base-Backbone interact. energy: 1.495 local terms energy: -168.217745 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -36.953 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -328.439159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.439159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.439159 (E_RNA) where: Base-Base interactions energy: -185.709 where: short stacking energy: -100.884 Base-Backbone interact. energy: 2.360 local terms energy: -145.090098 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -219.403074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.403074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.403074 (E_RNA) where: Base-Base interactions energy: -89.688 where: short stacking energy: -50.255 Base-Backbone interact. energy: -1.687 local terms energy: -128.028057 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -5.379 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -296.033433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.033433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.033433 (E_RNA) where: Base-Base interactions energy: -174.358 where: short stacking energy: -88.490 Base-Backbone interact. energy: -1.211 local terms energy: -120.465083 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -174.820609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.820609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.820609 (E_RNA) where: Base-Base interactions energy: -60.916 where: short stacking energy: -60.916 Base-Backbone interact. energy: 0.558 local terms energy: -114.462784 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -655.793616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.793616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.793616 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -182.653 Base-Backbone interact. energy: -0.492 local terms energy: -213.304097 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -632.431310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.431310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.431310 (E_RNA) where: Base-Base interactions energy: -444.577 where: short stacking energy: -177.046 Base-Backbone interact. energy: -0.811 local terms energy: -187.043200 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -586.420831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.420831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420831 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -178.596 Base-Backbone interact. energy: -0.808 local terms energy: -185.823672 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -570.292789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.292789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.292789 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.402 local terms energy: -170.725698 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -525.822014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.822014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822014 (E_RNA) where: Base-Base interactions energy: -350.909 where: short stacking energy: -147.654 Base-Backbone interact. energy: -1.600 local terms energy: -173.313109 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -428.081413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.081413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.081413 (E_RNA) where: Base-Base interactions energy: -269.701 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.581 local terms energy: -157.799330 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -248.951850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.951850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.951850 (E_RNA) where: Base-Base interactions energy: -121.059 where: short stacking energy: -88.553 Base-Backbone interact. energy: -0.425 local terms energy: -127.468330 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -276.346228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.346228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.346228 (E_RNA) where: Base-Base interactions energy: -168.223 where: short stacking energy: -69.656 Base-Backbone interact. energy: -0.696 local terms energy: -107.426959 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -300.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.355122 (E_RNA) where: Base-Base interactions energy: -163.661 where: short stacking energy: -94.951 Base-Backbone interact. energy: 4.263 local terms energy: -140.956539 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -176.971454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.971454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.971454 (E_RNA) where: Base-Base interactions energy: -62.166 where: short stacking energy: -48.494 Base-Backbone interact. energy: -0.474 local terms energy: -114.331758 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -653.338280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.338280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.338280 (E_RNA) where: Base-Base interactions energy: -450.648 where: short stacking energy: -185.948 Base-Backbone interact. energy: -0.558 local terms energy: -202.132787 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -57.256 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: 51 Temperature: 0.950000 Total energy: -631.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.887613 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -190.151 Base-Backbone interact. energy: -0.494 local terms energy: -195.875598 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -50.764 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -568.572765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572765 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.417 local terms energy: -186.334149 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -582.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049932 (E_RNA) where: Base-Base interactions energy: -381.812 where: short stacking energy: -153.673 Base-Backbone interact. energy: 1.880 local terms energy: -202.118370 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -567.439999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.439999 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -168.982 Base-Backbone interact. energy: -1.169 local terms energy: -177.061120 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -419.942628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.942628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.942628 (E_RNA) where: Base-Base interactions energy: -262.562 where: short stacking energy: -123.497 Base-Backbone interact. energy: -0.069 local terms energy: -157.311251 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -259.122635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.122635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.122635 (E_RNA) where: Base-Base interactions energy: -125.412 where: short stacking energy: -89.031 Base-Backbone interact. energy: 1.123 local terms energy: -134.833783 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -11.845 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -260.242005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.242005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.242005 (E_RNA) where: Base-Base interactions energy: -127.469 where: short stacking energy: -72.913 Base-Backbone interact. energy: 1.216 local terms energy: -133.989132 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -3.701 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -237.145353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.145353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.145353 (E_RNA) where: Base-Base interactions energy: -109.637 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.792 local terms energy: -126.716389 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -180.362479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.362479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.362479 (E_RNA) where: Base-Base interactions energy: -60.983 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.291 local terms energy: -119.088607 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: 3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -685.013381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.013381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.013381 (E_RNA) where: Base-Base interactions energy: -482.333 where: short stacking energy: -205.799 Base-Backbone interact. energy: -1.309 local terms energy: -201.371100 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -59.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -643.790289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.790289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.790289 (E_RNA) where: Base-Base interactions energy: -440.674 where: short stacking energy: -179.191 Base-Backbone interact. energy: -0.487 local terms energy: -202.629174 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -52.679 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -609.451481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451481 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -174.768 Base-Backbone interact. energy: -1.066 local terms energy: -194.816223 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -51.091 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -552.902849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902849 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -165.298 Base-Backbone interact. energy: 0.234 local terms energy: -175.837541 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -555.873985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.873985 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.330 local terms energy: -187.525768 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -46.427 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -393.422380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.422380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.422380 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -111.023 Base-Backbone interact. energy: 1.659 local terms energy: -148.500901 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -321.735857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.735857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.735857 (E_RNA) where: Base-Base interactions energy: -187.574 where: short stacking energy: -113.287 Base-Backbone interact. energy: 2.870 local terms energy: -137.031197 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -255.383500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.383500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.383500 (E_RNA) where: Base-Base interactions energy: -128.922 where: short stacking energy: -71.099 Base-Backbone interact. energy: -0.879 local terms energy: -125.581809 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -182.988263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.988263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.988263 (E_RNA) where: Base-Base interactions energy: -66.415 where: short stacking energy: -56.824 Base-Backbone interact. energy: 0.143 local terms energy: -116.716740 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -0.409 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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -218.490578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.490578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.490578 (E_RNA) where: Base-Base interactions energy: -104.119 where: short stacking energy: -68.188 Base-Backbone interact. energy: 0.473 local terms energy: -114.844815 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -676.003771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.003771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.003771 (E_RNA) where: Base-Base interactions energy: -469.198 where: short stacking energy: -203.251 Base-Backbone interact. energy: -0.198 local terms energy: -206.608473 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -644.441935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.441935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.441935 (E_RNA) where: Base-Base interactions energy: -450.409 where: short stacking energy: -182.127 Base-Backbone interact. energy: -0.757 local terms energy: -193.276157 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -607.761562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.761562 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -165.388 Base-Backbone interact. energy: 1.069 local terms energy: -189.881903 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -569.710284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.710284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710284 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.106 local terms energy: -192.053682 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -539.855042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.855042 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -155.887 Base-Backbone interact. energy: 1.221 local terms energy: -190.447645 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -45.352 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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -372.700892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.700892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.700892 (E_RNA) where: Base-Base interactions energy: -225.396 where: short stacking energy: -135.082 Base-Backbone interact. energy: 0.095 local terms energy: -147.399249 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -30.703 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: 53 Temperature: 1.200000 Total energy: -361.341708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.341708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341708 (E_RNA) where: Base-Base interactions energy: -228.234 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.728 local terms energy: -132.379809 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -253.235000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.235000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.235000 (E_RNA) where: Base-Base interactions energy: -131.107 where: short stacking energy: -81.203 Base-Backbone interact. energy: 4.641 local terms energy: -126.768615 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -192.749236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.749236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.749236 (E_RNA) where: Base-Base interactions energy: -70.122 where: short stacking energy: -56.467 Base-Backbone interact. energy: -1.512 local terms energy: -121.115917 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -215.008107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.008107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.008107 (E_RNA) where: Base-Base interactions energy: -102.987 where: short stacking energy: -54.509 Base-Backbone interact. energy: 2.729 local terms energy: -114.749997 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: 0.373 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -686.016442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.016442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.016442 (E_RNA) where: Base-Base interactions energy: -473.467 where: short stacking energy: -191.540 Base-Backbone interact. energy: -0.364 local terms energy: -212.184941 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -62.510 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -637.076733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.076733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.076733 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -180.233 Base-Backbone interact. energy: 0.338 local terms energy: -197.360960 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -53.614 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -599.172863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172863 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.244 local terms energy: -186.537246 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -48.913 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -521.901821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.901821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.901821 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -139.369 Base-Backbone interact. energy: -0.468 local terms energy: -170.115072 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -36.514 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -543.967838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.967838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.967838 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.621 local terms energy: -167.049032 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -370.221397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.221397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.221397 (E_RNA) where: Base-Base interactions energy: -220.072 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.018 local terms energy: -150.131208 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -375.853285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.853285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.853285 (E_RNA) where: Base-Base interactions energy: -231.884 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.496 local terms energy: -143.473532 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -216.768870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.768870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768870 (E_RNA) where: Base-Base interactions energy: -95.558 where: short stacking energy: -43.823 Base-Backbone interact. energy: 2.558 local terms energy: -123.769239 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: 11.781 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: 54 Temperature: 1.300000 Total energy: -257.726242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.726242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.726242 (E_RNA) where: Base-Base interactions energy: -108.458 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.860 local terms energy: -148.408183 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -189.281987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.281987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.281987 (E_RNA) where: Base-Base interactions energy: -72.853 where: short stacking energy: -71.009 Base-Backbone interact. energy: 0.647 local terms energy: -117.075406 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -699.842995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.842995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.842995 (E_RNA) where: Base-Base interactions energy: -487.496 where: short stacking energy: -207.102 Base-Backbone interact. energy: -1.082 local terms energy: -211.265337 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -641.259232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.259232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.259232 (E_RNA) where: Base-Base interactions energy: -445.702 where: short stacking energy: -186.302 Base-Backbone interact. energy: -1.184 local terms energy: -194.372952 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -53.264 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -611.451208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.451208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.451208 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -175.628 Base-Backbone interact. energy: -1.422 local terms energy: -198.473678 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -526.894680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.894680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.894680 (E_RNA) where: Base-Base interactions energy: -351.403 where: short stacking energy: -145.095 Base-Backbone interact. energy: 4.333 local terms energy: -179.825177 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -34.906 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -520.935305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.935305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.935305 (E_RNA) where: Base-Base interactions energy: -346.101 where: short stacking energy: -160.727 Base-Backbone interact. energy: -1.553 local terms energy: -173.281118 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -394.566299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.566299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.566299 (E_RNA) where: Base-Base interactions energy: -237.359 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.508 local terms energy: -156.699360 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -349.477125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.477125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.477125 (E_RNA) where: Base-Base interactions energy: -200.549 where: short stacking energy: -101.814 Base-Backbone interact. energy: -1.087 local terms energy: -147.841474 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -272.022985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.022985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.022985 (E_RNA) where: Base-Base interactions energy: -135.400 where: short stacking energy: -77.661 Base-Backbone interact. energy: 0.084 local terms energy: -136.707538 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -204.560699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.560699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.560699 (E_RNA) where: Base-Base interactions energy: -75.726 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.537 local terms energy: -128.297742 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -1.409 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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -173.819190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.819190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.819190 (E_RNA) where: Base-Base interactions energy: -70.066 where: short stacking energy: -52.921 Base-Backbone interact. energy: -0.963 local terms energy: -102.790504 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: 6.699 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -701.750476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.750476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.750476 (E_RNA) where: Base-Base interactions energy: -489.201 where: short stacking energy: -199.742 Base-Backbone interact. energy: -0.187 local terms energy: -212.362950 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -64.840 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: 56 Temperature: 0.950000 Total energy: -644.411270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.411270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.411270 (E_RNA) where: Base-Base interactions energy: -457.706 where: short stacking energy: -180.735 Base-Backbone interact. energy: -0.537 local terms energy: -186.169119 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -608.538646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538646 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -158.975 Base-Backbone interact. energy: -1.170 local terms energy: -186.248014 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -539.253685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.253685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253685 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -168.324 Base-Backbone interact. energy: -1.041 local terms energy: -181.887312 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -529.591820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.591820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.591820 (E_RNA) where: Base-Base interactions energy: -343.873 where: short stacking energy: -164.813 Base-Backbone interact. energy: 0.197 local terms energy: -185.915972 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -45.654 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -362.586938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.586938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.586938 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.490 local terms energy: -133.760881 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -19.855 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -388.276072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.276072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.276072 (E_RNA) where: Base-Base interactions energy: -226.266 where: short stacking energy: -115.964 Base-Backbone interact. energy: -0.136 local terms energy: -161.874147 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -284.400477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.400477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.400477 (E_RNA) where: Base-Base interactions energy: -166.709 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.660 local terms energy: -117.031473 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.377 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -191.182872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.182872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.182872 (E_RNA) where: Base-Base interactions energy: -86.569 where: short stacking energy: -63.935 Base-Backbone interact. energy: -0.429 local terms energy: -104.185222 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -176.797430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.797430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.797430 (E_RNA) where: Base-Base interactions energy: -63.826 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.523 local terms energy: -112.448134 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -0.402 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: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -703.660360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.660360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.660360 (E_RNA) where: Base-Base interactions energy: -497.062 where: short stacking energy: -209.755 Base-Backbone interact. energy: -0.168 local terms energy: -206.430272 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -635.205684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.205684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.205684 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -187.616 Base-Backbone interact. energy: -0.011 local terms energy: -195.526848 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -610.555305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.555305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.555305 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.743 local terms energy: -179.093749 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -546.160229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.160229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160229 (E_RNA) where: Base-Base interactions energy: -367.710 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.579 local terms energy: -177.871324 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -528.138923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.138923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.138923 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -153.561 Base-Backbone interact. energy: -1.349 local terms energy: -166.973059 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -363.919229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.919229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.919229 (E_RNA) where: Base-Base interactions energy: -215.771 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.705 local terms energy: -147.444061 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -373.611601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.611601 (E_RNA) where: Base-Base interactions energy: -226.446 where: short stacking energy: -128.574 Base-Backbone interact. energy: 4.338 local terms energy: -151.503954 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -326.857923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.857923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.857923 (E_RNA) where: Base-Base interactions energy: -184.919 where: short stacking energy: -91.130 Base-Backbone interact. energy: -0.282 local terms energy: -141.656513 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -193.629616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.629616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.629616 (E_RNA) where: Base-Base interactions energy: -69.914 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.256 local terms energy: -123.459246 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -231.296042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.296042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.296042 (E_RNA) where: Base-Base interactions energy: -127.690 where: short stacking energy: -69.816 Base-Backbone interact. energy: -0.759 local terms energy: -102.847095 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -724.417994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.417994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.417994 (E_RNA) where: Base-Base interactions energy: -501.429 where: short stacking energy: -205.165 Base-Backbone interact. energy: -1.808 local terms energy: -221.180825 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -646.819987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.819987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.819987 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -183.311 Base-Backbone interact. energy: 0.097 local terms energy: -210.387799 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -591.756307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756307 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.506 local terms energy: -179.586696 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.757 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: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -539.813586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813586 (E_RNA) where: Base-Base interactions energy: -350.634 where: short stacking energy: -160.692 Base-Backbone interact. energy: -1.224 local terms energy: -187.955821 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -49.716 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -503.790866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.790866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.790866 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.495 local terms energy: -168.554923 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -354.162778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.162778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.162778 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -113.854 Base-Backbone interact. energy: 0.706 local terms energy: -154.749426 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -23.864 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -312.157218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.157218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.157218 (E_RNA) where: Base-Base interactions energy: -169.884 where: short stacking energy: -96.191 Base-Backbone interact. energy: -1.713 local terms energy: -140.559934 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -345.304025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.304025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.304025 (E_RNA) where: Base-Base interactions energy: -201.753 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.708 local terms energy: -142.842999 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -243.130234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.130234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.130234 (E_RNA) where: Base-Base interactions energy: -109.652 where: short stacking energy: -64.484 Base-Backbone interact. energy: -0.209 local terms energy: -133.269160 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -196.603497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.603497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.603497 (E_RNA) where: Base-Base interactions energy: -78.231 where: short stacking energy: -54.918 Base-Backbone interact. energy: -1.755 local terms energy: -116.618070 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -718.260621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.260621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.260621 (E_RNA) where: Base-Base interactions energy: -511.192 where: short stacking energy: -211.460 Base-Backbone interact. energy: -0.306 local terms energy: -206.762658 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -632.682235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.682235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.682235 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.279 local terms energy: -189.843417 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -47.222 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -602.594353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594353 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.992 local terms energy: -187.904793 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -546.770676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.770676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.770676 (E_RNA) where: Base-Base interactions energy: -351.959 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.168 local terms energy: -194.644207 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -46.560 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -511.829422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.829422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829422 (E_RNA) where: Base-Base interactions energy: -330.290 where: short stacking energy: -144.447 Base-Backbone interact. energy: 0.534 local terms energy: -182.073512 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -369.067882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067882 (E_RNA) where: Base-Base interactions energy: -213.804 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.914 local terms energy: -154.349820 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -333.660836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.660836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.660836 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -99.298 Base-Backbone interact. energy: 0.480 local terms energy: -144.937874 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -335.141220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.141220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.141220 (E_RNA) where: Base-Base interactions energy: -186.970 where: short stacking energy: -103.605 Base-Backbone interact. energy: 0.228 local terms energy: -148.399192 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -20.150 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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -247.517036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.517036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.517036 (E_RNA) where: Base-Base interactions energy: -127.208 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.031 local terms energy: -120.278040 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -200.349767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.349767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.349767 (E_RNA) where: Base-Base interactions energy: -81.209 where: short stacking energy: -48.251 Base-Backbone interact. energy: -0.890 local terms energy: -118.250843 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -716.067968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.067968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.067968 (E_RNA) where: Base-Base interactions energy: -490.655 where: short stacking energy: -206.070 Base-Backbone interact. energy: 0.236 local terms energy: -225.649381 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -608.164235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.164235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164235 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.446 local terms energy: -189.154319 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -598.400897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400897 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.544 local terms energy: -194.964003 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -48.145 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -534.488285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.488285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.488285 (E_RNA) where: Base-Base interactions energy: -351.402 where: short stacking energy: -155.601 Base-Backbone interact. energy: 1.414 local terms energy: -184.500056 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -27.891 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -516.154718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.154718 (E_RNA) where: Base-Base interactions energy: -326.642 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.828 local terms energy: -188.684973 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -43.750 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -370.732476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.732476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.732476 (E_RNA) where: Base-Base interactions energy: -214.800 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.463 local terms energy: -155.469848 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -309.140916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.140916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.140916 (E_RNA) where: Base-Base interactions energy: -178.505 where: short stacking energy: -98.384 Base-Backbone interact. energy: -0.513 local terms energy: -130.122399 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -15.227 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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -339.626716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.626716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.626716 (E_RNA) where: Base-Base interactions energy: -198.530 where: short stacking energy: -103.596 Base-Backbone interact. energy: -1.062 local terms energy: -140.034380 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -183.937530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.937530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.937530 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.492 local terms energy: -112.809123 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -244.447587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.447587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.447587 (E_RNA) where: Base-Base interactions energy: -113.835 where: short stacking energy: -72.725 Base-Backbone interact. energy: -0.956 local terms energy: -129.656070 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -721.480541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.480541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.480541 (E_RNA) where: Base-Base interactions energy: -501.745 where: short stacking energy: -209.129 Base-Backbone interact. energy: -0.122 local terms energy: -219.613615 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -618.961761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.961761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.961761 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.613 local terms energy: -216.035448 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -51.806 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -598.085993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085993 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.486 local terms energy: -188.933392 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -45.497 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -546.159339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.159339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.159339 (E_RNA) where: Base-Base interactions energy: -366.201 where: short stacking energy: -160.587 Base-Backbone interact. energy: 0.070 local terms energy: -180.027953 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -499.636569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.636569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.636569 (E_RNA) where: Base-Base interactions energy: -326.643 where: short stacking energy: -154.410 Base-Backbone interact. energy: 1.621 local terms energy: -174.615217 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -349.307888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.307888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.307888 (E_RNA) where: Base-Base interactions energy: -190.224 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.192 local terms energy: -158.891971 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -16.499 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -315.586455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.586455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.586455 (E_RNA) where: Base-Base interactions energy: -179.978 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.463 local terms energy: -135.145026 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -325.659187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.659187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.659187 (E_RNA) where: Base-Base interactions energy: -178.990 where: short stacking energy: -88.745 Base-Backbone interact. energy: -0.492 local terms energy: -146.177281 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -198.376875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.376875 (E_RNA) where: Base-Base interactions energy: -72.369 where: short stacking energy: -57.500 Base-Backbone interact. energy: -0.790 local terms energy: -125.218403 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -227.939653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.939653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.939653 (E_RNA) where: Base-Base interactions energy: -115.593 where: short stacking energy: -66.745 Base-Backbone interact. energy: 2.270 local terms energy: -114.616730 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -14.208 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: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -731.156063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.156063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.156063 (E_RNA) where: Base-Base interactions energy: -500.637 where: short stacking energy: -203.103 Base-Backbone interact. energy: -0.655 local terms energy: -229.864135 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -36.698 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -614.876247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.876247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.876247 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -171.762 Base-Backbone interact. energy: -1.364 local terms energy: -198.536864 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -614.112659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.112659 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -180.028 Base-Backbone interact. energy: -0.251 local terms energy: -190.101213 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -540.236857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.236857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.236857 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.182 local terms energy: -195.630965 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -485.624796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.624796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.624796 (E_RNA) where: Base-Base interactions energy: -313.409 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.888 local terms energy: -171.328002 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -33.234 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -359.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.800422 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -98.369 Base-Backbone interact. energy: -0.381 local terms energy: -154.533631 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -323.908277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.908277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.908277 (E_RNA) where: Base-Base interactions energy: -187.219 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.349 local terms energy: -136.340961 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -16.372 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -285.698728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.698728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.698728 (E_RNA) where: Base-Base interactions energy: -148.033 where: short stacking energy: -89.814 Base-Backbone interact. energy: -2.668 local terms energy: -134.997070 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -26.152 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -238.855058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.855058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.855058 (E_RNA) where: Base-Base interactions energy: -116.018 where: short stacking energy: -75.239 Base-Backbone interact. energy: 1.391 local terms energy: -124.228072 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -162.356217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.356217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.356217 (E_RNA) where: Base-Base interactions energy: -48.863 where: short stacking energy: -48.677 Base-Backbone interact. energy: 4.552 local terms energy: -118.045127 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: 7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -721.393371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.393371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.393371 (E_RNA) where: Base-Base interactions energy: -496.686 where: short stacking energy: -209.016 Base-Backbone interact. energy: -1.032 local terms energy: -223.675583 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -619.030298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.030298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.030298 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -183.607 Base-Backbone interact. energy: -0.398 local terms energy: -206.906205 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -599.985262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.985262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985262 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.081 local terms energy: -204.028682 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -538.314627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.314627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.314627 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.930 local terms energy: -184.209851 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -509.425620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.425620 (E_RNA) where: Base-Base interactions energy: -336.402 where: short stacking energy: -141.338 Base-Backbone interact. energy: -1.418 local terms energy: -171.605135 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -371.222888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.222888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.222888 (E_RNA) where: Base-Base interactions energy: -230.474 where: short stacking energy: -113.236 Base-Backbone interact. energy: -1.302 local terms energy: -139.446963 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -23.649 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -350.352306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.352306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.352306 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.513 local terms energy: -140.348574 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -270.228965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.228965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.228965 (E_RNA) where: Base-Base interactions energy: -140.920 where: short stacking energy: -64.512 Base-Backbone interact. energy: 0.281 local terms energy: -129.590295 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -265.814715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.814715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.814715 (E_RNA) where: Base-Base interactions energy: -146.023 where: short stacking energy: -71.929 Base-Backbone interact. energy: -1.167 local terms energy: -118.624862 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -194.493175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.493175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.493175 (E_RNA) where: Base-Base interactions energy: -79.557 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.496 local terms energy: -114.440340 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -722.581813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.581813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.581813 (E_RNA) where: Base-Base interactions energy: -513.340 where: short stacking energy: -208.990 Base-Backbone interact. energy: -0.303 local terms energy: -208.939094 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -58.704 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -617.271071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.271071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.271071 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -171.000 Base-Backbone interact. energy: -1.168 local terms energy: -176.493594 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -600.910762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.910762 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -172.683 Base-Backbone interact. energy: -1.777 local terms energy: -188.079760 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.582 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -519.444267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.444267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444267 (E_RNA) where: Base-Base interactions energy: -331.258 where: short stacking energy: -132.209 Base-Backbone interact. energy: -1.693 local terms energy: -186.492803 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -513.696909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.696909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.696909 (E_RNA) where: Base-Base interactions energy: -330.065 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.822 local terms energy: -182.809923 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -355.075866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.075866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.075866 (E_RNA) where: Base-Base interactions energy: -204.473 where: short stacking energy: -109.704 Base-Backbone interact. energy: -1.475 local terms energy: -149.128457 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -17.698 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -339.881890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.881890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.881890 (E_RNA) where: Base-Base interactions energy: -208.248 where: short stacking energy: -92.832 Base-Backbone interact. energy: -2.005 local terms energy: -129.629026 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -258.368167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.368167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.368167 (E_RNA) where: Base-Base interactions energy: -135.878 where: short stacking energy: -85.464 Base-Backbone interact. energy: -1.341 local terms energy: -121.150035 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -184.550723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.550723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.550723 (E_RNA) where: Base-Base interactions energy: -60.517 where: short stacking energy: -53.262 Base-Backbone interact. energy: 0.139 local terms energy: -124.172757 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -243.057054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.057054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.057054 (E_RNA) where: Base-Base interactions energy: -127.473 where: short stacking energy: -70.910 Base-Backbone interact. energy: 1.389 local terms energy: -116.972774 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -724.292954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.292954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.292954 (E_RNA) where: Base-Base interactions energy: -509.312 where: short stacking energy: -206.157 Base-Backbone interact. energy: -0.670 local terms energy: -214.311110 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -63.704 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -619.308465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.308465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.308465 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -166.159 Base-Backbone interact. energy: -1.999 local terms energy: -196.980938 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -614.552085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.552085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.552085 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -179.844 Base-Backbone interact. energy: 0.238 local terms energy: -191.704476 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -514.656419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.656419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.656419 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -147.393 Base-Backbone interact. energy: 2.439 local terms energy: -169.966407 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -45.227 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -513.653793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.653793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.653793 (E_RNA) where: Base-Base interactions energy: -340.594 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.314 local terms energy: -172.745777 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -40.372 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -358.908318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.908318 (E_RNA) where: Base-Base interactions energy: -192.538 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.344 local terms energy: -166.026467 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -30.733 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -313.773349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.773349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.773349 (E_RNA) where: Base-Base interactions energy: -182.419 where: short stacking energy: -77.186 Base-Backbone interact. energy: 1.449 local terms energy: -132.802922 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -188.594111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.594111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.594111 (E_RNA) where: Base-Base interactions energy: -73.261 where: short stacking energy: -66.267 Base-Backbone interact. energy: 1.326 local terms energy: -116.659521 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: 3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -232.348957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.348957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348957 (E_RNA) where: Base-Base interactions energy: -123.576 where: short stacking energy: -74.722 Base-Backbone interact. energy: 3.065 local terms energy: -111.837710 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: 2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -217.491032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.491032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.491032 (E_RNA) where: Base-Base interactions energy: -100.561 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.403 local terms energy: -116.526854 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.235 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -722.405822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.405822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.405822 (E_RNA) where: Base-Base interactions energy: -507.614 where: short stacking energy: -209.288 Base-Backbone interact. energy: -0.455 local terms energy: -214.337173 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -61.249 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -613.990245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.990245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.990245 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -169.855 Base-Backbone interact. energy: -1.722 local terms energy: -195.942503 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.691 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -604.492546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.492546 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.630 local terms energy: -180.652894 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -529.806392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.806392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.806392 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.164 local terms energy: -174.398529 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -492.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.263257 (E_RNA) where: Base-Base interactions energy: -316.161 where: short stacking energy: -130.547 Base-Backbone interact. energy: -2.745 local terms energy: -173.357141 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -370.447811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.447811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.447811 (E_RNA) where: Base-Base interactions energy: -234.851 where: short stacking energy: -114.195 Base-Backbone interact. energy: -2.419 local terms energy: -133.178130 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -343.028112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.028112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.028112 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -113.664 Base-Backbone interact. energy: 0.446 local terms energy: -145.264149 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -19.695 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -268.778441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.778441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.778441 (E_RNA) where: Base-Base interactions energy: -149.812 where: short stacking energy: -88.629 Base-Backbone interact. energy: -3.163 local terms energy: -115.803585 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -9.398 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -201.243334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.243334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.243334 (E_RNA) where: Base-Base interactions energy: -87.121 where: short stacking energy: -79.661 Base-Backbone interact. energy: -0.072 local terms energy: -114.050896 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -215.438573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.438573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.438573 (E_RNA) where: Base-Base interactions energy: -112.062 where: short stacking energy: -69.178 Base-Backbone interact. energy: 0.496 local terms energy: -103.872959 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -727.829084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.829084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.829084 (E_RNA) where: Base-Base interactions energy: -510.897 where: short stacking energy: -210.611 Base-Backbone interact. energy: 0.412 local terms energy: -217.344402 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -624.909899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.909899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.909899 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -181.165 Base-Backbone interact. energy: -0.216 local terms energy: -210.073457 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -604.523070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.523070 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.843 local terms energy: -194.253442 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -544.832868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.832868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.832868 (E_RNA) where: Base-Base interactions energy: -362.296 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.237 local terms energy: -182.299672 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -497.600577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.600577 (E_RNA) where: Base-Base interactions energy: -321.972 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.738 local terms energy: -174.890936 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -34.764 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -364.351819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.351819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.351819 (E_RNA) where: Base-Base interactions energy: -210.388 where: short stacking energy: -101.575 Base-Backbone interact. energy: 2.334 local terms energy: -156.297892 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -318.171108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.171108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.171108 (E_RNA) where: Base-Base interactions energy: -173.678 where: short stacking energy: -95.895 Base-Backbone interact. energy: 0.155 local terms energy: -144.648224 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -216.699431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.699431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.699431 (E_RNA) where: Base-Base interactions energy: -88.145 where: short stacking energy: -61.409 Base-Backbone interact. energy: -1.356 local terms energy: -127.198087 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -254.179581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.179581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.179581 (E_RNA) where: Base-Base interactions energy: -126.424 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.723 local terms energy: -127.032563 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -189.671352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.671352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.671352 (E_RNA) where: Base-Base interactions energy: -80.230 where: short stacking energy: -72.030 Base-Backbone interact. energy: -0.669 local terms energy: -108.772931 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: 5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -718.512069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.512069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.512069 (E_RNA) where: Base-Base interactions energy: -505.756 where: short stacking energy: -207.430 Base-Backbone interact. energy: -0.272 local terms energy: -212.484192 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -616.745898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.745898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.745898 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -181.171 Base-Backbone interact. energy: -0.127 local terms energy: -176.945132 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -597.374858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374858 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.411 local terms energy: -198.424276 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -537.207251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.207251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207251 (E_RNA) where: Base-Base interactions energy: -357.751 where: short stacking energy: -171.998 Base-Backbone interact. energy: 1.586 local terms energy: -181.042404 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -38.776 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -496.664850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.664850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.664850 (E_RNA) where: Base-Base interactions energy: -310.811 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.435 local terms energy: -185.419062 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -41.551 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: 68 Temperature: 1.150000 Total energy: -389.011636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.011636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.011636 (E_RNA) where: Base-Base interactions energy: -217.372 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.457 local terms energy: -171.182746 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -340.864452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.864452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.864452 (E_RNA) where: Base-Base interactions energy: -203.767 where: short stacking energy: -100.245 Base-Backbone interact. energy: 2.253 local terms energy: -139.350827 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -204.841539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.841539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.841539 (E_RNA) where: Base-Base interactions energy: -99.897 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.600 local terms energy: -104.344835 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -258.630219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.630219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.630219 (E_RNA) where: Base-Base interactions energy: -129.633 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.323 local terms energy: -128.674249 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -174.869183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.869183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.869183 (E_RNA) where: Base-Base interactions energy: -69.589 where: short stacking energy: -59.719 Base-Backbone interact. energy: -0.295 local terms energy: -104.984887 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -0.985 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -718.887716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.887716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.887716 (E_RNA) where: Base-Base interactions energy: -495.577 where: short stacking energy: -206.337 Base-Backbone interact. energy: -0.090 local terms energy: -223.220971 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -65.676 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: 69 Temperature: 0.950000 Total energy: -609.763410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.763410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763410 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -179.959 Base-Backbone interact. energy: -0.408 local terms energy: -188.240323 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -587.799313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799313 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -163.961 Base-Backbone interact. energy: -2.039 local terms energy: -184.072401 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -550.876362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.876362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.876362 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.387 local terms energy: -190.156355 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -501.433221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.433221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.433221 (E_RNA) where: Base-Base interactions energy: -320.579 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.483 local terms energy: -180.371088 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -34.543 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: 69 Temperature: 1.150000 Total energy: -449.103958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.103958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103958 (E_RNA) where: Base-Base interactions energy: -277.140 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.665 local terms energy: -171.299116 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -23.924 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -341.323248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.323248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.323248 (E_RNA) where: Base-Base interactions energy: -193.695 where: short stacking energy: -103.414 Base-Backbone interact. energy: 1.231 local terms energy: -148.858885 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -20.873 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -215.912834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.912834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.912834 (E_RNA) where: Base-Base interactions energy: -92.410 where: short stacking energy: -71.204 Base-Backbone interact. energy: 0.718 local terms energy: -124.221138 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -191.091790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.091790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.091790 (E_RNA) where: Base-Base interactions energy: -65.318 where: short stacking energy: -54.165 Base-Backbone interact. energy: 1.025 local terms energy: -126.799606 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -162.558483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.558483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.558483 (E_RNA) where: Base-Base interactions energy: -55.216 where: short stacking energy: -53.603 Base-Backbone interact. energy: -0.187 local terms energy: -107.155623 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: 7.373 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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -717.414960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.414960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.414960 (E_RNA) where: Base-Base interactions energy: -504.324 where: short stacking energy: -211.071 Base-Backbone interact. energy: -0.121 local terms energy: -212.969618 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -603.599409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599409 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -181.206 Base-Backbone interact. energy: -1.419 local terms energy: -173.193918 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.262 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: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -590.105049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.105049 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -168.148 Base-Backbone interact. energy: 0.957 local terms energy: -184.573358 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -556.703630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703630 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.250 local terms energy: -176.326850 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -534.368072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368072 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.620 local terms energy: -179.671897 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -424.469068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.469068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.469068 (E_RNA) where: Base-Base interactions energy: -269.395 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.510 local terms energy: -154.564273 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -365.064931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.064931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.064931 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -90.586 Base-Backbone interact. energy: -0.602 local terms energy: -131.302633 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -206.494683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.494683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.494683 (E_RNA) where: Base-Base interactions energy: -83.254 where: short stacking energy: -46.369 Base-Backbone interact. energy: -0.897 local terms energy: -122.343575 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: 3.322 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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -221.786623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.786623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.786623 (E_RNA) where: Base-Base interactions energy: -90.162 where: short stacking energy: -53.323 Base-Backbone interact. energy: -1.091 local terms energy: -130.534320 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -174.889433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.889433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.889433 (E_RNA) where: Base-Base interactions energy: -63.777 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.236 local terms energy: -110.876219 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -727.004991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.004991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.004991 (E_RNA) where: Base-Base interactions energy: -511.049 where: short stacking energy: -213.302 Base-Backbone interact. energy: -0.032 local terms energy: -215.924035 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -598.388471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388471 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.709 local terms energy: -198.294121 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -589.044999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.044999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044999 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -179.361 Base-Backbone interact. energy: -0.187 local terms energy: -183.046626 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -598.653686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.653686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.653686 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -180.129 Base-Backbone interact. energy: -0.484 local terms energy: -182.127191 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -22.315 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -518.659860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.659860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.659860 (E_RNA) where: Base-Base interactions energy: -328.564 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.360 local terms energy: -189.735611 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -50.315 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -475.597513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.597513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.597513 (E_RNA) where: Base-Base interactions energy: -306.724 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.373 local terms energy: -168.500656 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -345.069146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.069146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.069146 (E_RNA) where: Base-Base interactions energy: -208.667 where: short stacking energy: -97.476 Base-Backbone interact. energy: 1.038 local terms energy: -137.440223 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -13.260 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -203.394433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.394433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.394433 (E_RNA) where: Base-Base interactions energy: -78.666 where: short stacking energy: -76.271 Base-Backbone interact. energy: 0.230 local terms energy: -124.958726 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -222.602683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.602683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.602683 (E_RNA) where: Base-Base interactions energy: -96.052 where: short stacking energy: -66.345 Base-Backbone interact. energy: -1.128 local terms energy: -125.423062 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -0.739 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: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -224.692543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.692543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.692543 (E_RNA) where: Base-Base interactions energy: -114.997 where: short stacking energy: -63.804 Base-Backbone interact. energy: 1.352 local terms energy: -111.047671 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: 1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -708.805831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.805831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.805831 (E_RNA) where: Base-Base interactions energy: -486.134 where: short stacking energy: -201.405 Base-Backbone interact. energy: -0.423 local terms energy: -222.248837 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -64.234 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -615.111000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.111000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.111000 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -175.523 Base-Backbone interact. energy: -1.248 local terms energy: -185.250560 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -55.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -592.818878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818878 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.072 local terms energy: -191.799528 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -605.292540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.292540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292540 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -183.079 Base-Backbone interact. energy: 0.337 local terms energy: -189.882705 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -47.411 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: 72 Temperature: 1.100000 Total energy: -469.845733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.845733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.845733 (E_RNA) where: Base-Base interactions energy: -302.481 where: short stacking energy: -142.278 Base-Backbone interact. energy: -1.521 local terms energy: -165.843208 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -474.194773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.194773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.194773 (E_RNA) where: Base-Base interactions energy: -316.618 where: short stacking energy: -135.288 Base-Backbone interact. energy: -1.706 local terms energy: -155.871601 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -332.191791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.191791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.191791 (E_RNA) where: Base-Base interactions energy: -183.861 where: short stacking energy: -104.921 Base-Backbone interact. energy: -1.200 local terms energy: -147.130806 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -210.630011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.630011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.630011 (E_RNA) where: Base-Base interactions energy: -85.650 where: short stacking energy: -68.987 Base-Backbone interact. energy: -0.260 local terms energy: -124.719814 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -239.419050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.419050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.419050 (E_RNA) where: Base-Base interactions energy: -130.103 where: short stacking energy: -86.643 Base-Backbone interact. energy: 1.764 local terms energy: -111.080199 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -214.024459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.024459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.024459 (E_RNA) where: Base-Base interactions energy: -81.087 where: short stacking energy: -57.394 Base-Backbone interact. energy: -0.296 local terms energy: -132.642113 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -711.852478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.852478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.852478 (E_RNA) where: Base-Base interactions energy: -486.254 where: short stacking energy: -198.991 Base-Backbone interact. energy: -0.225 local terms energy: -225.373452 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -64.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -596.847880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847880 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.366 local terms energy: -188.141989 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -43.684 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -612.950308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.950308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950308 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -181.203 Base-Backbone interact. energy: -1.531 local terms energy: -202.312409 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -53.397 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -593.044862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.044862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044862 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -149.216 Base-Backbone interact. energy: -1.855 local terms energy: -188.755170 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -504.627490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.627490 (E_RNA) where: Base-Base interactions energy: -340.074 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.379 local terms energy: -164.175342 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -476.256805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.256805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.256805 (E_RNA) where: Base-Base interactions energy: -299.688 where: short stacking energy: -138.094 Base-Backbone interact. energy: -1.558 local terms energy: -175.011032 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -37.561 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -317.784624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.784624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.784624 (E_RNA) where: Base-Base interactions energy: -179.599 where: short stacking energy: -106.669 Base-Backbone interact. energy: -1.709 local terms energy: -136.476649 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -229.009458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.009458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.009458 (E_RNA) where: Base-Base interactions energy: -95.239 where: short stacking energy: -87.857 Base-Backbone interact. energy: -0.210 local terms energy: -133.560875 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -15.196 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -257.783697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.783697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.783697 (E_RNA) where: Base-Base interactions energy: -131.783 where: short stacking energy: -71.066 Base-Backbone interact. energy: 0.303 local terms energy: -126.303123 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -4.501 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -241.868476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.868476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.868476 (E_RNA) where: Base-Base interactions energy: -125.284 where: short stacking energy: -75.936 Base-Backbone interact. energy: -0.302 local terms energy: -116.282459 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -716.782054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.782054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.782054 (E_RNA) where: Base-Base interactions energy: -491.266 where: short stacking energy: -210.882 Base-Backbone interact. energy: -0.191 local terms energy: -225.324979 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -68.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -610.044922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.044922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044922 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -161.741 Base-Backbone interact. energy: 0.079 local terms energy: -196.557975 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -584.433968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.433968 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -175.626 Base-Backbone interact. energy: -0.084 local terms energy: -188.806323 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -602.828745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.828745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.828745 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.630 local terms energy: -183.476407 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -501.858894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.858894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.858894 (E_RNA) where: Base-Base interactions energy: -321.195 where: short stacking energy: -133.076 Base-Backbone interact. energy: -1.079 local terms energy: -179.584395 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -507.253424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.253424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.253424 (E_RNA) where: Base-Base interactions energy: -328.658 where: short stacking energy: -139.838 Base-Backbone interact. energy: -0.435 local terms energy: -178.160783 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -335.887626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.887626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.887626 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -85.095 Base-Backbone interact. energy: -2.088 local terms energy: -128.023839 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -222.420771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.420771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.420771 (E_RNA) where: Base-Base interactions energy: -93.822 where: short stacking energy: -75.607 Base-Backbone interact. energy: -1.310 local terms energy: -127.288770 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -235.554909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.554909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.554909 (E_RNA) where: Base-Base interactions energy: -116.744 where: short stacking energy: -75.293 Base-Backbone interact. energy: 1.728 local terms energy: -120.538533 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -242.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.385837 (E_RNA) where: Base-Base interactions energy: -130.688 where: short stacking energy: -69.349 Base-Backbone interact. energy: -1.252 local terms energy: -110.445593 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -12.876 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: 75 Temperature: 0.900000 Total energy: -724.771555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.771555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.771555 (E_RNA) where: Base-Base interactions energy: -505.953 where: short stacking energy: -213.964 Base-Backbone interact. energy: -0.780 local terms energy: -218.038070 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -614.813712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.813712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.813712 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -170.263 Base-Backbone interact. energy: 0.526 local terms energy: -214.451790 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -586.594142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594142 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -177.275 Base-Backbone interact. energy: -1.312 local terms energy: -191.493653 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -52.209 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -601.755541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.755541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755541 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.633 local terms energy: -184.561736 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -44.556 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: 75 Temperature: 1.100000 Total energy: -533.863451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.863451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.863451 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.672 local terms energy: -181.609988 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -509.225544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.225544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.225544 (E_RNA) where: Base-Base interactions energy: -332.290 where: short stacking energy: -144.676 Base-Backbone interact. energy: 0.118 local terms energy: -177.053348 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -366.733768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.733768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.733768 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -99.578 Base-Backbone interact. energy: -0.541 local terms energy: -143.836709 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -266.649538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.649538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.649538 (E_RNA) where: Base-Base interactions energy: -127.028 where: short stacking energy: -80.677 Base-Backbone interact. energy: -1.013 local terms energy: -138.607889 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -226.020118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.020118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.020118 (E_RNA) where: Base-Base interactions energy: -107.040 where: short stacking energy: -49.518 Base-Backbone interact. energy: -0.534 local terms energy: -118.445805 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: 4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -178.191428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.191428 (E_RNA) where: Base-Base interactions energy: -77.318 where: short stacking energy: -50.091 Base-Backbone interact. energy: 0.585 local terms energy: -101.458212 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: 8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -705.068877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.068877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.068877 (E_RNA) where: Base-Base interactions energy: -491.474 where: short stacking energy: -196.532 Base-Backbone interact. energy: -0.413 local terms energy: -213.181751 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -61.049 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -600.781791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.781791 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.106 local terms energy: -181.982964 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -615.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.589090 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -154.328 Base-Backbone interact. energy: 1.532 local terms energy: -188.957731 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -557.245211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245211 (E_RNA) where: Base-Base interactions energy: -368.414 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.942 local terms energy: -187.889272 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -25.040 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: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -524.532865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.532865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.532865 (E_RNA) where: Base-Base interactions energy: -364.206 where: short stacking energy: -171.026 Base-Backbone interact. energy: 1.911 local terms energy: -162.237420 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -491.872575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.872575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.872575 (E_RNA) where: Base-Base interactions energy: -323.164 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.595 local terms energy: -168.112832 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -442.488974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.488974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.488974 (E_RNA) where: Base-Base interactions energy: -281.995 where: short stacking energy: -133.175 Base-Backbone interact. energy: 0.175 local terms energy: -160.669154 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -263.314099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.314099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.314099 (E_RNA) where: Base-Base interactions energy: -126.636 where: short stacking energy: -75.109 Base-Backbone interact. energy: 2.507 local terms energy: -139.185786 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -21.194 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -184.687684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.687684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.687684 (E_RNA) where: Base-Base interactions energy: -70.000 where: short stacking energy: -64.046 Base-Backbone interact. energy: 0.192 local terms energy: -114.879240 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -222.214168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.214168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.214168 (E_RNA) where: Base-Base interactions energy: -110.554 where: short stacking energy: -63.038 Base-Backbone interact. energy: 1.546 local terms energy: -113.206006 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -712.751516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.751516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.751516 (E_RNA) where: Base-Base interactions energy: -490.312 where: short stacking energy: -206.715 Base-Backbone interact. energy: 0.011 local terms energy: -222.450819 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -616.445500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.445500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.445500 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -173.579 Base-Backbone interact. energy: 0.454 local terms energy: -197.257343 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -607.180838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.180838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.180838 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -170.817 Base-Backbone interact. energy: -2.400 local terms energy: -180.145959 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -546.878774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.878774 (E_RNA) where: Base-Base interactions energy: -363.262 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.337 local terms energy: -183.279317 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -533.347814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.347814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.347814 (E_RNA) where: Base-Base interactions energy: -351.818 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.734 local terms energy: -180.795444 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -50.513 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -525.653235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.653235 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.688 local terms energy: -173.157792 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -43.620 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -422.593325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.593325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.593325 (E_RNA) where: Base-Base interactions energy: -267.163 where: short stacking energy: -123.411 Base-Backbone interact. energy: 0.529 local terms energy: -155.958684 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -28.708 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -249.275664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.275664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.275664 (E_RNA) where: Base-Base interactions energy: -125.608 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.838 local terms energy: -122.829671 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -205.508450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.508450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.508450 (E_RNA) where: Base-Base interactions energy: -72.640 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.592 local terms energy: -132.276402 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -9.968 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: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -191.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.799111 (E_RNA) where: Base-Base interactions energy: -86.137 where: short stacking energy: -67.515 Base-Backbone interact. energy: 1.504 local terms energy: -107.165230 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: 0.529 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -709.820160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.820160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.820160 (E_RNA) where: Base-Base interactions energy: -494.770 where: short stacking energy: -209.615 Base-Backbone interact. energy: -0.009 local terms energy: -215.040715 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -614.744192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.744192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.744192 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.943 local terms energy: -189.192187 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -579.067476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067476 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -202.411 Base-Backbone interact. energy: 0.042 local terms energy: -193.493880 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -601.329518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.329518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329518 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -166.216 Base-Backbone interact. energy: -2.882 local terms energy: -178.339478 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -532.516585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.516585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.516585 (E_RNA) where: Base-Base interactions energy: -351.832 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.843 local terms energy: -179.840920 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -38.548 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -450.199246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.199246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.199246 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -136.245 Base-Backbone interact. energy: 0.182 local terms energy: -159.971684 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -454.904743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.904743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.904743 (E_RNA) where: Base-Base interactions energy: -298.292 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.670 local terms energy: -155.943211 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -280.243683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.243683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.243683 (E_RNA) where: Base-Base interactions energy: -167.004 where: short stacking energy: -82.420 Base-Backbone interact. energy: 1.933 local terms energy: -115.172787 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -210.197028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.197028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.197028 (E_RNA) where: Base-Base interactions energy: -106.060 where: short stacking energy: -63.398 Base-Backbone interact. energy: -1.917 local terms energy: -102.220948 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: 3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -174.830607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.830607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.830607 (E_RNA) where: Base-Base interactions energy: -62.651 where: short stacking energy: -52.810 Base-Backbone interact. energy: 2.155 local terms energy: -114.334492 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -3.617 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -708.813378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.813378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.813378 (E_RNA) where: Base-Base interactions energy: -502.605 where: short stacking energy: -202.083 Base-Backbone interact. energy: -0.139 local terms energy: -206.068753 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -619.553060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.553060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.553060 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -167.025 Base-Backbone interact. energy: -1.193 local terms energy: -205.699790 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -53.547 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -571.486710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486710 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -189.522 Base-Backbone interact. energy: 2.613 local terms energy: -198.720237 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -26.443 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -604.098833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.098833 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -171.084 Base-Backbone interact. energy: -2.555 local terms energy: -176.775013 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -43.578 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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -521.834507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.834507 (E_RNA) where: Base-Base interactions energy: -340.496 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.356 local terms energy: -180.982492 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -47.248 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: 79 Temperature: 1.150000 Total energy: -456.066393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.066393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.066393 (E_RNA) where: Base-Base interactions energy: -313.651 where: short stacking energy: -144.066 Base-Backbone interact. energy: 1.325 local terms energy: -143.740681 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -29.493 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: 79 Temperature: 1.200000 Total energy: -501.954374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.954374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954374 (E_RNA) where: Base-Base interactions energy: -335.877 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.452 local terms energy: -165.624430 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -316.759004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.759004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.759004 (E_RNA) where: Base-Base interactions energy: -180.417 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.418 local terms energy: -135.924197 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -9.781 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -216.930557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.930557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.930557 (E_RNA) where: Base-Base interactions energy: -120.558 where: short stacking energy: -62.413 Base-Backbone interact. energy: -1.065 local terms energy: -95.307546 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: 3.626 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: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -177.426670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.426670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.426670 (E_RNA) where: Base-Base interactions energy: -67.069 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.623 local terms energy: -109.735155 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -712.098732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.098732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.098732 (E_RNA) where: Base-Base interactions energy: -494.891 where: short stacking energy: -209.531 Base-Backbone interact. energy: -0.133 local terms energy: -217.074946 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -630.139716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.139716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.139716 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -182.343 Base-Backbone interact. energy: -0.755 local terms energy: -203.820879 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -52.116 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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -568.177809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.177809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.177809 (E_RNA) where: Base-Base interactions energy: -372.121 where: short stacking energy: -181.713 Base-Backbone interact. energy: 0.341 local terms energy: -196.398349 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -49.911 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -616.196580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.196580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.196580 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.271 local terms energy: -184.757492 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -525.378206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.378206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.378206 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.619 local terms energy: -183.780607 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -26.772 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: 80 Temperature: 1.150000 Total energy: -436.393180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.393180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.393180 (E_RNA) where: Base-Base interactions energy: -293.881 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.743 local terms energy: -141.769496 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -504.594761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.594761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.594761 (E_RNA) where: Base-Base interactions energy: -326.149 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.651 local terms energy: -177.794804 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -24.160 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: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -307.750199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.750199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.750199 (E_RNA) where: Base-Base interactions energy: -168.481 where: short stacking energy: -84.433 Base-Backbone interact. energy: 0.747 local terms energy: -140.016277 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -14.202 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: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -199.575419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.575419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.575419 (E_RNA) where: Base-Base interactions energy: -80.778 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.109 local terms energy: -118.688548 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -190.218027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.218027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.218027 (E_RNA) where: Base-Base interactions energy: -80.911 where: short stacking energy: -79.518 Base-Backbone interact. energy: 0.938 local terms energy: -110.245828 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -728.414235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.414235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.414235 (E_RNA) where: Base-Base interactions energy: -519.188 where: short stacking energy: -208.749 Base-Backbone interact. energy: -0.189 local terms energy: -209.037131 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -634.720666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.720666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.720666 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -184.504 Base-Backbone interact. energy: -1.000 local terms energy: -194.043474 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -578.472330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472330 (E_RNA) where: Base-Base interactions energy: -392.634 where: short stacking energy: -187.562 Base-Backbone interact. energy: 0.095 local terms energy: -185.932729 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.779 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -615.211988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.211988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.211988 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.005 local terms energy: -198.815345 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -514.307492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.307492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.307492 (E_RNA) where: Base-Base interactions energy: -338.688 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.286 local terms energy: -175.333185 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -504.001871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001871 (E_RNA) where: Base-Base interactions energy: -335.323 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.138 local terms energy: -168.541177 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -398.726620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.726620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.726620 (E_RNA) where: Base-Base interactions energy: -258.338 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.670 local terms energy: -139.719067 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -27.014 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -213.160646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.160646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.160646 (E_RNA) where: Base-Base interactions energy: -98.746 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.645 local terms energy: -113.769786 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -255.643298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.643298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.643298 (E_RNA) where: Base-Base interactions energy: -130.255 where: short stacking energy: -74.099 Base-Backbone interact. energy: -0.403 local terms energy: -124.985156 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -188.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.605605 (E_RNA) where: Base-Base interactions energy: -109.720 where: short stacking energy: -76.773 Base-Backbone interact. energy: 5.264 local terms energy: -84.149569 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -13.195 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -722.160888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.160888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.160888 (E_RNA) where: Base-Base interactions energy: -506.490 where: short stacking energy: -217.295 Base-Backbone interact. energy: -0.366 local terms energy: -215.305382 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -63.992 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -638.077560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.077560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.077560 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -185.110 Base-Backbone interact. energy: -0.105 local terms energy: -202.580439 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -25.451 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -620.823155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.823155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.823155 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -169.078 Base-Backbone interact. energy: -1.205 local terms energy: -188.600148 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -546.502771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.502771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502771 (E_RNA) where: Base-Base interactions energy: -356.198 where: short stacking energy: -172.721 Base-Backbone interact. energy: -2.397 local terms energy: -187.907336 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -43.681 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -535.674755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.674755 (E_RNA) where: Base-Base interactions energy: -361.612 where: short stacking energy: -157.363 Base-Backbone interact. energy: 0.786 local terms energy: -174.848747 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -506.508093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.508093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.508093 (E_RNA) where: Base-Base interactions energy: -341.698 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.770 local terms energy: -164.040359 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -405.740212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.740212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.740212 (E_RNA) where: Base-Base interactions energy: -243.833 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.470 local terms energy: -161.436896 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -241.724953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.724953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.724953 (E_RNA) where: Base-Base interactions energy: -130.710 where: short stacking energy: -70.590 Base-Backbone interact. energy: -0.838 local terms energy: -110.176328 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -9.170 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -249.058190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.058190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.058190 (E_RNA) where: Base-Base interactions energy: -128.250 where: short stacking energy: -70.827 Base-Backbone interact. energy: 1.277 local terms energy: -122.084909 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -174.740318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.740318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.740318 (E_RNA) where: Base-Base interactions energy: -68.615 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.611 local terms energy: -105.514222 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -20.453 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: 83 Temperature: 0.900000 Total energy: -719.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.597293 (E_RNA) where: Base-Base interactions energy: -498.212 where: short stacking energy: -205.847 Base-Backbone interact. energy: -0.836 local terms energy: -220.549326 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -61.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -629.413531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.413531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.413531 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -172.035 Base-Backbone interact. energy: -1.759 local terms energy: -196.110781 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -627.609010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.609010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.609010 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -181.653 Base-Backbone interact. energy: -1.077 local terms energy: -186.382777 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -529.185942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.185942 (E_RNA) where: Base-Base interactions energy: -341.557 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.741 local terms energy: -186.887843 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -551.275672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.275672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275672 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -181.902 Base-Backbone interact. energy: -0.746 local terms energy: -174.924057 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -510.217164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.217164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.217164 (E_RNA) where: Base-Base interactions energy: -342.358 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.142 local terms energy: -167.717121 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -32.641 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -403.117480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.117480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.117480 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.574 local terms energy: -152.071122 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -249.775968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.775968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.775968 (E_RNA) where: Base-Base interactions energy: -121.057 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.019 local terms energy: -128.699469 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -210.400764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.400764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.400764 (E_RNA) where: Base-Base interactions energy: -92.830 where: short stacking energy: -68.649 Base-Backbone interact. energy: -1.985 local terms energy: -115.586198 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -205.562323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.562323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.562323 (E_RNA) where: Base-Base interactions energy: -85.640 where: short stacking energy: -62.124 Base-Backbone interact. energy: 0.554 local terms energy: -120.476207 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -10.227 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: 84 Temperature: 0.900000 Total energy: -714.147479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.147479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.147479 (E_RNA) where: Base-Base interactions energy: -509.445 where: short stacking energy: -204.977 Base-Backbone interact. energy: -0.466 local terms energy: -204.236326 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -64.164 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -652.109842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.109842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.109842 (E_RNA) where: Base-Base interactions energy: -458.052 where: short stacking energy: -178.364 Base-Backbone interact. energy: 0.849 local terms energy: -194.907136 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -640.679582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.679582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.679582 (E_RNA) where: Base-Base interactions energy: -445.389 where: short stacking energy: -181.238 Base-Backbone interact. energy: -3.068 local terms energy: -192.222497 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -533.060338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.060338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.060338 (E_RNA) where: Base-Base interactions energy: -357.644 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.508 local terms energy: -174.907886 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -532.257478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.257478 (E_RNA) where: Base-Base interactions energy: -352.528 where: short stacking energy: -169.469 Base-Backbone interact. energy: -4.064 local terms energy: -175.665720 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -522.653678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.653678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.653678 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.862 local terms energy: -174.221658 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -400.197750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.197750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.197750 (E_RNA) where: Base-Base interactions energy: -257.014 where: short stacking energy: -117.112 Base-Backbone interact. energy: -0.737 local terms energy: -142.447291 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -223.913052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.913052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.913052 (E_RNA) where: Base-Base interactions energy: -97.582 where: short stacking energy: -59.938 Base-Backbone interact. energy: 0.627 local terms energy: -126.957844 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -189.635191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.635191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.635191 (E_RNA) where: Base-Base interactions energy: -86.074 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.141 local terms energy: -103.420266 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -190.221920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.221920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.221920 (E_RNA) where: Base-Base interactions energy: -89.849 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.387 local terms energy: -99.986057 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -712.441189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.441189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.441189 (E_RNA) where: Base-Base interactions energy: -493.150 where: short stacking energy: -195.664 Base-Backbone interact. energy: -0.694 local terms energy: -218.596993 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -61.638 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -638.889113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.889113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.889113 (E_RNA) where: Base-Base interactions energy: -447.273 where: short stacking energy: -171.448 Base-Backbone interact. energy: -1.421 local terms energy: -190.195610 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -615.761418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.761418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.761418 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.407 local terms energy: -185.792160 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -42.079 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -544.242908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242908 (E_RNA) where: Base-Base interactions energy: -347.466 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.212 local terms energy: -196.565002 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -49.288 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -526.490258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.490258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490258 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.200 local terms energy: -184.013407 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -542.130922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.130922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.130922 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.808 local terms energy: -168.781145 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -398.654849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.654849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.654849 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -124.463 Base-Backbone interact. energy: 1.044 local terms energy: -145.697009 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -252.493536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.493536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.493536 (E_RNA) where: Base-Base interactions energy: -137.677 where: short stacking energy: -79.804 Base-Backbone interact. energy: -0.109 local terms energy: -114.707765 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -180.905064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.905064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.905064 (E_RNA) where: Base-Base interactions energy: -81.131 where: short stacking energy: -61.772 Base-Backbone interact. energy: 2.269 local terms energy: -102.043426 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -9.483 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: 85 Temperature: 1.350000 Total energy: -187.168934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.168934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.168934 (E_RNA) where: Base-Base interactions energy: -63.004 where: short stacking energy: -48.676 Base-Backbone interact. energy: -1.052 local terms energy: -123.112698 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -3.938 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: 86 Temperature: 0.900000 Total energy: -716.715746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.715746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.715746 (E_RNA) where: Base-Base interactions energy: -506.474 where: short stacking energy: -206.581 Base-Backbone interact. energy: -0.871 local terms energy: -209.370357 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -22.844 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -642.994752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.994752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.994752 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -184.651 Base-Backbone interact. energy: -0.927 local terms energy: -207.928344 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -56.607 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -622.597595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.597595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.597595 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -176.266 Base-Backbone interact. energy: 1.548 local terms energy: -206.010060 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.683 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -544.883830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883830 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -166.337 Base-Backbone interact. energy: -1.131 local terms energy: -176.152062 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -42.151 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -537.911467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.911467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.911467 (E_RNA) where: Base-Base interactions energy: -366.323 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.465 local terms energy: -171.122781 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -510.124547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.124547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.124547 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -138.922 Base-Backbone interact. energy: -1.068 local terms energy: -153.744043 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.353 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: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -431.287587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.287587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.287587 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -122.747 Base-Backbone interact. energy: -0.864 local terms energy: -164.238740 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -287.940716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.940716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.940716 (E_RNA) where: Base-Base interactions energy: -142.662 where: short stacking energy: -92.985 Base-Backbone interact. energy: -0.295 local terms energy: -144.983837 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -177.742273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.742273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.742273 (E_RNA) where: Base-Base interactions energy: -62.767 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.383 local terms energy: -114.592480 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -178.109338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.109338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.109338 (E_RNA) where: Base-Base interactions energy: -61.533 where: short stacking energy: -44.973 Base-Backbone interact. energy: -0.460 local terms energy: -116.116519 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: 3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -711.385666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.385666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.385666 (E_RNA) where: Base-Base interactions energy: -499.391 where: short stacking energy: -204.837 Base-Backbone interact. energy: -1.242 local terms energy: -210.751962 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -626.524103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.524103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.524103 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.843 local terms energy: -182.102319 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -627.747885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.747885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.747885 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -164.945 Base-Backbone interact. energy: -1.743 local terms energy: -198.126829 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -50.216 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -562.730608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730608 (E_RNA) where: Base-Base interactions energy: -379.599 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.217 local terms energy: -182.914995 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -46.500 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -585.316956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316956 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -183.424 Base-Backbone interact. energy: -0.847 local terms energy: -180.751084 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.982 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: 87 Temperature: 1.150000 Total energy: -485.742442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.742442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.742442 (E_RNA) where: Base-Base interactions energy: -310.486 where: short stacking energy: -140.152 Base-Backbone interact. energy: -1.132 local terms energy: -174.124710 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -36.897 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -408.296082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.296082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.296082 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -106.928 Base-Backbone interact. energy: 0.070 local terms energy: -167.676256 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -18.151 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: 87 Temperature: 1.250000 Total energy: -250.111509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.111509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.111509 (E_RNA) where: Base-Base interactions energy: -130.518 where: short stacking energy: -62.664 Base-Backbone interact. energy: -0.363 local terms energy: -119.230807 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -188.383754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.383754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.383754 (E_RNA) where: Base-Base interactions energy: -99.255 where: short stacking energy: -63.300 Base-Backbone interact. energy: 0.844 local terms energy: -89.972813 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: 8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -191.999764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.999764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.999764 (E_RNA) where: Base-Base interactions energy: -88.369 where: short stacking energy: -61.582 Base-Backbone interact. energy: -1.700 local terms energy: -101.931385 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: 5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -704.350176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.350176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.350176 (E_RNA) where: Base-Base interactions energy: -499.241 where: short stacking energy: -203.071 Base-Backbone interact. energy: -0.048 local terms energy: -205.060565 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -617.425693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.425693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.425693 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -176.194 Base-Backbone interact. energy: -0.018 local terms energy: -192.477794 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -560.197606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.197606 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.555 local terms energy: -189.256064 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -610.260731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.260731 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.896 local terms energy: -196.187536 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.184 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -560.988043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988043 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.700 local terms energy: -175.633808 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -485.048890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.048890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.048890 (E_RNA) where: Base-Base interactions energy: -308.145 where: short stacking energy: -139.636 Base-Backbone interact. energy: -1.054 local terms energy: -175.850052 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -404.569752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.569752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.569752 (E_RNA) where: Base-Base interactions energy: -268.682 where: short stacking energy: -119.684 Base-Backbone interact. energy: 0.162 local terms energy: -136.050085 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -290.371064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.371064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.371064 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -91.027 Base-Backbone interact. energy: 1.675 local terms energy: -129.775233 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -179.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.024525 (E_RNA) where: Base-Base interactions energy: -53.071 where: short stacking energy: -50.898 Base-Backbone interact. energy: 0.877 local terms energy: -126.831078 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -25.872 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -188.231118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.231118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.231118 (E_RNA) where: Base-Base interactions energy: -86.188 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.282 local terms energy: -101.760557 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -715.873815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.873815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.873815 (E_RNA) where: Base-Base interactions energy: -498.077 where: short stacking energy: -211.176 Base-Backbone interact. energy: -0.024 local terms energy: -217.772266 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -620.143498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.143498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.143498 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.940 local terms energy: -184.909007 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -45.406 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -606.160634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.160634 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -186.932 Base-Backbone interact. energy: -0.501 local terms energy: -202.864396 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -54.874 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -613.934538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.934538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934538 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -177.992 Base-Backbone interact. energy: -1.924 local terms energy: -199.521475 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -552.820925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820925 (E_RNA) where: Base-Base interactions energy: -385.193 where: short stacking energy: -167.087 Base-Backbone interact. energy: 0.157 local terms energy: -167.784570 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -489.544006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.544006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.544006 (E_RNA) where: Base-Base interactions energy: -309.641 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.007 local terms energy: -179.895813 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -394.238913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.238913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.238913 (E_RNA) where: Base-Base interactions energy: -250.198 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.948 local terms energy: -143.093380 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -303.140690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.140690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.140690 (E_RNA) where: Base-Base interactions energy: -171.453 where: short stacking energy: -95.428 Base-Backbone interact. energy: 0.413 local terms energy: -132.099848 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -188.779966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779966 (E_RNA) where: Base-Base interactions energy: -71.460 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.509 local terms energy: -116.810980 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -214.199513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.199513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.199513 (E_RNA) where: Base-Base interactions energy: -90.949 where: short stacking energy: -50.187 Base-Backbone interact. energy: -0.271 local terms energy: -122.979780 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -704.488258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.488258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.488258 (E_RNA) where: Base-Base interactions energy: -491.638 where: short stacking energy: -200.685 Base-Backbone interact. energy: -0.209 local terms energy: -212.641249 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -61.012 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: 90 Temperature: 0.950000 Total energy: -634.447089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.447089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.447089 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.961 local terms energy: -183.467475 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -622.585589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.585589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.585589 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -175.996 Base-Backbone interact. energy: -0.313 local terms energy: -197.761757 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -29.598 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -593.322364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322364 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -177.995 Base-Backbone interact. energy: -1.139 local terms energy: -210.411169 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -548.328986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328986 (E_RNA) where: Base-Base interactions energy: -373.583 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.288 local terms energy: -174.457673 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -481.490280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.490280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.490280 (E_RNA) where: Base-Base interactions energy: -318.668 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.071 local terms energy: -162.751486 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -399.015997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.015997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.015997 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.038 local terms energy: -140.126775 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -244.971601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.971601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.971601 (E_RNA) where: Base-Base interactions energy: -110.409 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.529 local terms energy: -134.033809 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -191.439237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.439237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.439237 (E_RNA) where: Base-Base interactions energy: -73.158 where: short stacking energy: -43.673 Base-Backbone interact. energy: 2.468 local terms energy: -120.749267 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: 5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -177.175154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.175154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.175154 (E_RNA) where: Base-Base interactions energy: -62.234 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.293 local terms energy: -114.648385 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -709.157894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.157894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.157894 (E_RNA) where: Base-Base interactions energy: -492.485 where: short stacking energy: -209.347 Base-Backbone interact. energy: -0.089 local terms energy: -216.583336 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -619.541009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.541009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.541009 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -181.005 Base-Backbone interact. energy: 0.906 local terms energy: -195.325382 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -614.394946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.394946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.394946 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -174.008 Base-Backbone interact. energy: -1.027 local terms energy: -179.968598 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -48.212 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: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -552.407903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407903 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.752 local terms energy: -192.375921 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -44.219 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -580.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923383 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -187.995 Base-Backbone interact. energy: -2.092 local terms energy: -194.924758 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -512.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395723 (E_RNA) where: Base-Base interactions energy: -336.982 where: short stacking energy: -142.126 Base-Backbone interact. energy: -1.335 local terms energy: -174.078843 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -395.143181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.143181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.143181 (E_RNA) where: Base-Base interactions energy: -232.479 where: short stacking energy: -105.791 Base-Backbone interact. energy: -1.702 local terms energy: -160.961900 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -215.238374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.238374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.238374 (E_RNA) where: Base-Base interactions energy: -75.959 where: short stacking energy: -68.117 Base-Backbone interact. energy: -1.026 local terms energy: -138.253406 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -236.988084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.988084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.988084 (E_RNA) where: Base-Base interactions energy: -118.732 where: short stacking energy: -71.605 Base-Backbone interact. energy: -2.211 local terms energy: -116.044680 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -3.179 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -188.492788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.492788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.492788 (E_RNA) where: Base-Base interactions energy: -81.850 where: short stacking energy: -44.713 Base-Backbone interact. energy: 5.161 local terms energy: -111.803741 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -714.414778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.414778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.414778 (E_RNA) where: Base-Base interactions energy: -504.985 where: short stacking energy: -216.863 Base-Backbone interact. energy: -0.030 local terms energy: -209.399789 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -614.433789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.433789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.433789 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -178.891 Base-Backbone interact. energy: 0.126 local terms energy: -202.388453 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.632 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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -621.764772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.764772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.764772 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.682 local terms energy: -183.883044 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -560.951852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.951852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951852 (E_RNA) where: Base-Base interactions energy: -369.640 where: short stacking energy: -166.261 Base-Backbone interact. energy: -1.130 local terms energy: -190.181253 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -559.667769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667769 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.632 local terms energy: -191.349732 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -50.547 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -492.822866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.822866 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.397 local terms energy: -167.233647 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -402.796804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.796804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796804 (E_RNA) where: Base-Base interactions energy: -249.241 where: short stacking energy: -124.347 Base-Backbone interact. energy: 1.673 local terms energy: -155.228723 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -198.746824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.746824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.746824 (E_RNA) where: Base-Base interactions energy: -81.483 where: short stacking energy: -68.036 Base-Backbone interact. energy: -0.527 local terms energy: -116.736763 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -182.488548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.488548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.488548 (E_RNA) where: Base-Base interactions energy: -68.940 where: short stacking energy: -38.814 Base-Backbone interact. energy: -1.591 local terms energy: -111.956970 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: 9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -255.864297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.864297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.864297 (E_RNA) where: Base-Base interactions energy: -127.814 where: short stacking energy: -67.841 Base-Backbone interact. energy: -0.257 local terms energy: -127.793116 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -9.925 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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -712.756771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.756771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.756771 (E_RNA) where: Base-Base interactions energy: -507.361 where: short stacking energy: -210.483 Base-Backbone interact. energy: -0.241 local terms energy: -205.155399 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -64.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -626.224178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.224178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.224178 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -156.651 Base-Backbone interact. energy: -1.284 local terms energy: -188.924105 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -38.734 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -615.768220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.768220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.768220 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -186.748 Base-Backbone interact. energy: 2.716 local terms energy: -188.737103 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.530 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -547.637886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.637886 (E_RNA) where: Base-Base interactions energy: -366.107 where: short stacking energy: -180.158 Base-Backbone interact. energy: -0.229 local terms energy: -181.302450 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -550.046901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.046901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046901 (E_RNA) where: Base-Base interactions energy: -359.671 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.809 local terms energy: -189.567105 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -51.819 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -513.347631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.347631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347631 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -148.537 Base-Backbone interact. energy: 0.069 local terms energy: -176.506533 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -411.909685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.909685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.909685 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -103.414 Base-Backbone interact. energy: -1.437 local terms energy: -152.694911 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -204.080122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.080122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.080122 (E_RNA) where: Base-Base interactions energy: -97.701 where: short stacking energy: -65.838 Base-Backbone interact. energy: 2.475 local terms energy: -108.853708 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -0.495 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -188.506567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.506567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.506567 (E_RNA) where: Base-Base interactions energy: -74.673 where: short stacking energy: -59.964 Base-Backbone interact. energy: 2.938 local terms energy: -116.771354 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -237.994706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.994706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.994706 (E_RNA) where: Base-Base interactions energy: -122.571 where: short stacking energy: -84.728 Base-Backbone interact. energy: 2.660 local terms energy: -118.083581 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -638.205085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.205085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.205085 (E_RNA) where: Base-Base interactions energy: -432.517 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.331 local terms energy: -205.357619 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -703.908279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.908279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.908279 (E_RNA) where: Base-Base interactions energy: -494.357 where: short stacking energy: -215.921 Base-Backbone interact. energy: 0.587 local terms energy: -210.137649 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -556.739576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739576 (E_RNA) where: Base-Base interactions energy: -374.509 where: short stacking energy: -159.450 Base-Backbone interact. energy: -2.160 local terms energy: -180.069890 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -630.398643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.398643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.398643 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -193.032 Base-Backbone interact. energy: -0.204 local terms energy: -199.868978 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -546.697255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697255 (E_RNA) where: Base-Base interactions energy: -353.634 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.232 local terms energy: -192.830710 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -512.217141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.217141 (E_RNA) where: Base-Base interactions energy: -358.709 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.555 local terms energy: -152.952960 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -38.500 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -414.250514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.250514 (E_RNA) where: Base-Base interactions energy: -255.064 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.444 local terms energy: -158.742366 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -30.048 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: 94 Temperature: 1.250000 Total energy: -202.826989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.826989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.826989 (E_RNA) where: Base-Base interactions energy: -76.728 where: short stacking energy: -70.527 Base-Backbone interact. energy: -0.581 local terms energy: -125.517908 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -186.886632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.886632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.886632 (E_RNA) where: Base-Base interactions energy: -61.613 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.657 local terms energy: -124.616755 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -174.819923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.819923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.819923 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -55.931 Base-Backbone interact. energy: -0.844 local terms energy: -113.512873 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -651.188223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.188223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.188223 (E_RNA) where: Base-Base interactions energy: -453.076 where: short stacking energy: -186.921 Base-Backbone interact. energy: -0.256 local terms energy: -197.856363 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.100 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -705.559346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.559346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.559346 (E_RNA) where: Base-Base interactions energy: -489.495 where: short stacking energy: -193.793 Base-Backbone interact. energy: 0.728 local terms energy: -216.792615 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -30.700 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: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -555.913058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.913058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913058 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.532 local terms energy: -191.131014 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -45.350 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -633.224468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.224468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.224468 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -180.931 Base-Backbone interact. energy: -1.569 local terms energy: -200.987571 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -56.083 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -535.034686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034686 (E_RNA) where: Base-Base interactions energy: -355.207 where: short stacking energy: -167.169 Base-Backbone interact. energy: 0.541 local terms energy: -180.369478 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -509.720282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.720282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720282 (E_RNA) where: Base-Base interactions energy: -345.181 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.742 local terms energy: -163.797056 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -394.879266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.879266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.879266 (E_RNA) where: Base-Base interactions energy: -242.694 where: short stacking energy: -111.776 Base-Backbone interact. energy: 0.075 local terms energy: -152.260381 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -192.731174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.731174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.731174 (E_RNA) where: Base-Base interactions energy: -85.015 where: short stacking energy: -70.226 Base-Backbone interact. energy: 2.468 local terms energy: -110.184207 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -181.551555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.551555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.551555 (E_RNA) where: Base-Base interactions energy: -63.468 where: short stacking energy: -44.226 Base-Backbone interact. energy: -0.316 local terms energy: -117.767583 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -179.979860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.979860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.979860 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.804 local terms energy: -113.472220 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -723.008354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.008354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.008354 (E_RNA) where: Base-Base interactions energy: -514.534 where: short stacking energy: -208.881 Base-Backbone interact. energy: -0.544 local terms energy: -207.930300 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -637.898667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.898667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.898667 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -166.824 Base-Backbone interact. energy: -1.829 local terms energy: -199.386553 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -628.347477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.347477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.347477 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -172.139 Base-Backbone interact. energy: -2.743 local terms energy: -201.156688 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -56.326 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -556.090083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.090083 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -177.943 Base-Backbone interact. energy: -0.021 local terms energy: -190.391505 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -53.462 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -519.710120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.710120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710120 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.957 local terms energy: -162.596114 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -531.287795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.287795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.287795 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -152.869 Base-Backbone interact. energy: 0.684 local terms energy: -151.651388 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -399.294834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.294834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.294834 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -105.628 Base-Backbone interact. energy: 1.013 local terms energy: -160.827807 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -213.128642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.128642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.128642 (E_RNA) where: Base-Base interactions energy: -89.471 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.301 local terms energy: -123.356907 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -182.251391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.251391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.251391 (E_RNA) where: Base-Base interactions energy: -57.359 where: short stacking energy: -48.968 Base-Backbone interact. energy: -0.667 local terms energy: -124.225742 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -171.154103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.154103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.154103 (E_RNA) where: Base-Base interactions energy: -63.920 where: short stacking energy: -51.120 Base-Backbone interact. energy: 2.953 local terms energy: -110.187026 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -9.333 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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -712.401523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.401523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.401523 (E_RNA) where: Base-Base interactions energy: -498.313 where: short stacking energy: -214.060 Base-Backbone interact. energy: -0.380 local terms energy: -213.708434 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -61.909 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: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -661.934346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.934346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.934346 (E_RNA) where: Base-Base interactions energy: -463.943 where: short stacking energy: -190.093 Base-Backbone interact. energy: -1.351 local terms energy: -196.639850 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -613.677674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677674 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -166.925 Base-Backbone interact. energy: 0.857 local terms energy: -186.550510 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -532.066021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.066021 (E_RNA) where: Base-Base interactions energy: -349.589 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.492 local terms energy: -181.985663 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -513.879284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.879284 (E_RNA) where: Base-Base interactions energy: -345.786 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.980 local terms energy: -167.113143 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -525.437538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437538 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.672 local terms energy: -166.418379 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -427.413145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.413145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.413145 (E_RNA) where: Base-Base interactions energy: -264.979 where: short stacking energy: -119.764 Base-Backbone interact. energy: 1.995 local terms energy: -164.429202 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -207.625177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.625177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.625177 (E_RNA) where: Base-Base interactions energy: -82.637 where: short stacking energy: -54.782 Base-Backbone interact. energy: -0.584 local terms energy: -124.403671 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -191.976366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.976366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.976366 (E_RNA) where: Base-Base interactions energy: -75.825 where: short stacking energy: -51.087 Base-Backbone interact. energy: -1.327 local terms energy: -114.824880 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -180.928608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.928608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.928608 (E_RNA) where: Base-Base interactions energy: -65.228 where: short stacking energy: -56.758 Base-Backbone interact. energy: -0.969 local terms energy: -114.731714 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -718.564107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.564107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.564107 (E_RNA) where: Base-Base interactions energy: -502.465 where: short stacking energy: -204.296 Base-Backbone interact. energy: -0.492 local terms energy: -215.606901 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -65.239 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: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -655.312930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.312930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.312930 (E_RNA) where: Base-Base interactions energy: -456.172 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.174 local terms energy: -198.967271 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -636.911988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.911988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.911988 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -181.869 Base-Backbone interact. energy: -0.488 local terms energy: -192.453346 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -556.914607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914607 (E_RNA) where: Base-Base interactions energy: -353.694 where: short stacking energy: -178.045 Base-Backbone interact. energy: -1.608 local terms energy: -201.612142 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -540.021658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.021658 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.400 local terms energy: -157.233337 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -495.436325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.436325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.436325 (E_RNA) where: Base-Base interactions energy: -323.036 where: short stacking energy: -128.128 Base-Backbone interact. energy: -1.208 local terms energy: -171.192490 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -37.857 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: 98 Temperature: 1.200000 Total energy: -401.623527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.623527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.623527 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.651 local terms energy: -138.541662 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -24.087 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -208.381848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.381848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.381848 (E_RNA) where: Base-Base interactions energy: -86.522 where: short stacking energy: -58.181 Base-Backbone interact. energy: -0.978 local terms energy: -120.881650 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: 1.125 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -183.369640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.369640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.369640 (E_RNA) where: Base-Base interactions energy: -60.179 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.506 local terms energy: -122.685175 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -5.086 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -167.813063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.813063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.813063 (E_RNA) where: Base-Base interactions energy: -57.310 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.400 local terms energy: -110.102941 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -712.922636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.922636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.922636 (E_RNA) where: Base-Base interactions energy: -483.506 where: short stacking energy: -196.724 Base-Backbone interact. energy: -0.354 local terms energy: -229.063063 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -615.280505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.280505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.280505 (E_RNA) where: Base-Base interactions energy: -441.663 where: short stacking energy: -167.195 Base-Backbone interact. energy: 0.243 local terms energy: -173.861201 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -23.306 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -613.838572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.838572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.838572 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -164.357 Base-Backbone interact. energy: 0.153 local terms energy: -193.862930 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -48.760 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -603.229592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229592 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -189.975 Base-Backbone interact. energy: -0.809 local terms energy: -203.346451 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -534.118615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.118615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.118615 (E_RNA) where: Base-Base interactions energy: -331.839 where: short stacking energy: -156.555 Base-Backbone interact. energy: 0.523 local terms energy: -202.802722 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -45.320 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -482.625157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.625157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.625157 (E_RNA) where: Base-Base interactions energy: -321.807 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.610 local terms energy: -160.208163 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -20.489 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -405.010323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.010323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.010323 (E_RNA) where: Base-Base interactions energy: -249.111 where: short stacking energy: -124.004 Base-Backbone interact. energy: -1.426 local terms energy: -154.472812 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -223.618982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.618982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.618982 (E_RNA) where: Base-Base interactions energy: -89.105 where: short stacking energy: -82.183 Base-Backbone interact. energy: 0.327 local terms energy: -134.840329 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -16.126 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: 99 Temperature: 1.300000 Total energy: -202.394443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.394443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.394443 (E_RNA) where: Base-Base interactions energy: -85.233 where: short stacking energy: -56.691 Base-Backbone interact. energy: 0.216 local terms energy: -117.377743 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -18.024 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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -180.058964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.058964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.058964 (E_RNA) where: Base-Base interactions energy: -56.946 where: short stacking energy: -47.236 Base-Backbone interact. energy: -1.148 local terms energy: -121.965228 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -710.730303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.730303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.730303 (E_RNA) where: Base-Base interactions energy: -493.694 where: short stacking energy: -204.197 Base-Backbone interact. energy: -1.387 local terms energy: -215.648995 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -31.129 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: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -613.943517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.943517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.943517 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -179.717 Base-Backbone interact. energy: -1.622 local terms energy: -177.203926 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -623.778019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.778019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.778019 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -185.172 Base-Backbone interact. energy: -1.942 local terms energy: -182.687349 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -53.015 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -600.814407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.814407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.814407 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -183.827 Base-Backbone interact. energy: -1.494 local terms energy: -197.749121 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -503.196063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.196063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196063 (E_RNA) where: Base-Base interactions energy: -338.842 where: short stacking energy: -137.505 Base-Backbone interact. energy: -1.991 local terms energy: -162.362568 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -516.937171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.937171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.937171 (E_RNA) where: Base-Base interactions energy: -345.915 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.908 local terms energy: -170.113768 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -384.727444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.727444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.727444 (E_RNA) where: Base-Base interactions energy: -238.599 where: short stacking energy: -107.665 Base-Backbone interact. energy: 2.071 local terms energy: -148.199600 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -13.023 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -228.100036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.100036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.100036 (E_RNA) where: Base-Base interactions energy: -100.885 where: short stacking energy: -72.939 Base-Backbone interact. energy: 0.797 local terms energy: -128.011727 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -204.821910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.821910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.821910 (E_RNA) where: Base-Base interactions energy: -94.983 where: short stacking energy: -69.848 Base-Backbone interact. energy: 1.290 local terms energy: -111.129043 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -169.677512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.677512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.677512 (E_RNA) where: Base-Base interactions energy: -74.369 where: short stacking energy: -46.695 Base-Backbone interact. energy: -1.429 local terms energy: -93.879081 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: 5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -710.721620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.721620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.721620 (E_RNA) where: Base-Base interactions energy: -504.437 where: short stacking energy: -206.790 Base-Backbone interact. energy: -0.336 local terms energy: -205.948811 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -65.196 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -625.526909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.526909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.526909 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.957 local terms energy: -201.762627 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -634.825050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.825050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.825050 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -168.999 Base-Backbone interact. energy: -1.599 local terms energy: -198.051023 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -28.060 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -582.866654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.866654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866654 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -188.644 Base-Backbone interact. energy: -0.094 local terms energy: -187.345502 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -57.448 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -524.902154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.902154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902154 (E_RNA) where: Base-Base interactions energy: -350.304 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.121 local terms energy: -174.477584 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -502.774943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.774943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.774943 (E_RNA) where: Base-Base interactions energy: -334.632 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.200 local terms energy: -167.942747 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -386.994741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994741 (E_RNA) where: Base-Base interactions energy: -241.883 where: short stacking energy: -116.842 Base-Backbone interact. energy: -1.647 local terms energy: -143.464959 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -211.372159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.372159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372159 (E_RNA) where: Base-Base interactions energy: -83.266 where: short stacking energy: -57.531 Base-Backbone interact. energy: -0.070 local terms energy: -128.036293 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -179.985473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.985473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.985473 (E_RNA) where: Base-Base interactions energy: -61.217 where: short stacking energy: -39.942 Base-Backbone interact. energy: -0.937 local terms energy: -117.830910 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: 11.050 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: 101 Temperature: 1.350000 Total energy: -208.470719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.470719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.470719 (E_RNA) where: Base-Base interactions energy: -88.578 where: short stacking energy: -61.024 Base-Backbone interact. energy: 0.904 local terms energy: -120.796643 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: 4.061 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: 102 Temperature: 0.900000 Total energy: -715.532801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.532801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.532801 (E_RNA) where: Base-Base interactions energy: -504.782 where: short stacking energy: -201.005 Base-Backbone interact. energy: -0.214 local terms energy: -210.536622 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -623.494560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.494560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.494560 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.554 local terms energy: -192.917018 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -594.514471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514471 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -179.397 Base-Backbone interact. energy: 0.461 local terms energy: -201.549776 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -52.004 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -617.259713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.259713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.259713 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -180.009 Base-Backbone interact. energy: -0.313 local terms energy: -206.570892 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -539.708045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.708045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.708045 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.625 local terms energy: -177.612446 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -511.156837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.156837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.156837 (E_RNA) where: Base-Base interactions energy: -339.897 where: short stacking energy: -143.444 Base-Backbone interact. energy: 1.052 local terms energy: -172.312304 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -34.821 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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -379.321734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.321734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.321734 (E_RNA) where: Base-Base interactions energy: -233.520 where: short stacking energy: -105.714 Base-Backbone interact. energy: 0.441 local terms energy: -146.243699 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -193.630603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.630603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.630603 (E_RNA) where: Base-Base interactions energy: -72.131 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.241 local terms energy: -121.259287 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: 7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -255.842399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.842399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.842399 (E_RNA) where: Base-Base interactions energy: -136.109 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.559 local terms energy: -119.174541 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -170.826778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.826778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.826778 (E_RNA) where: Base-Base interactions energy: -60.282 where: short stacking energy: -50.717 Base-Backbone interact. energy: -0.409 local terms energy: -110.135144 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: 8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -707.928183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.928183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.928183 (E_RNA) where: Base-Base interactions energy: -485.701 where: short stacking energy: -200.551 Base-Backbone interact. energy: -0.303 local terms energy: -221.923665 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -621.918166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.918166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.918166 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -181.621 Base-Backbone interact. energy: -0.249 local terms energy: -213.567531 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -60.335 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -603.237175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.237175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237175 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -165.694 Base-Backbone interact. energy: 1.185 local terms energy: -200.224359 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -42.430 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -604.170128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170128 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -188.151 Base-Backbone interact. energy: -0.109 local terms energy: -208.650372 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -30.913 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: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -528.360991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.360991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.360991 (E_RNA) where: Base-Base interactions energy: -344.554 where: short stacking energy: -141.467 Base-Backbone interact. energy: 0.322 local terms energy: -184.128840 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -513.742943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.742943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.742943 (E_RNA) where: Base-Base interactions energy: -348.843 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.802 local terms energy: -164.097696 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -404.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.475671 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.484 local terms energy: -144.203557 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -284.295278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.295278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.295278 (E_RNA) where: Base-Base interactions energy: -143.356 where: short stacking energy: -85.011 Base-Backbone interact. energy: -1.152 local terms energy: -139.787695 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -180.177785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.177785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.177785 (E_RNA) where: Base-Base interactions energy: -61.236 where: short stacking energy: -49.930 Base-Backbone interact. energy: 0.199 local terms energy: -119.140210 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -217.834277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.834277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.834277 (E_RNA) where: Base-Base interactions energy: -104.454 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.417 local terms energy: -112.963266 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -728.035168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.035168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.035168 (E_RNA) where: Base-Base interactions energy: -521.900 where: short stacking energy: -211.774 Base-Backbone interact. energy: -0.386 local terms energy: -205.748913 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -61.506 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -632.618736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.618736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.618736 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -201.732 Base-Backbone interact. energy: -1.186 local terms energy: -208.185311 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -26.739 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -595.514016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514016 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.312 local terms energy: -183.713572 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -43.905 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -598.217027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.217027 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.823 local terms energy: -177.132383 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -539.845527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.845527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.845527 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.930 local terms energy: -177.423776 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -504.989525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.989525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.989525 (E_RNA) where: Base-Base interactions energy: -345.291 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.467 local terms energy: -159.231992 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -415.970716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.970716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.970716 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.480 local terms energy: -158.758959 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -271.800378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.800378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.800378 (E_RNA) where: Base-Base interactions energy: -142.817 where: short stacking energy: -84.238 Base-Backbone interact. energy: -1.799 local terms energy: -127.184288 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -15.172 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -187.438775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.438775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.438775 (E_RNA) where: Base-Base interactions energy: -64.954 where: short stacking energy: -46.737 Base-Backbone interact. energy: -0.958 local terms energy: -121.525967 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -188.429609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429609 (E_RNA) where: Base-Base interactions energy: -75.837 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.008 local terms energy: -112.583985 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -9.658 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: 105 Temperature: 0.900000 Total energy: -724.101930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.101930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.101930 (E_RNA) where: Base-Base interactions energy: -504.307 where: short stacking energy: -209.473 Base-Backbone interact. energy: -0.139 local terms energy: -219.656232 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -617.163147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.163147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.163147 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -188.985 Base-Backbone interact. energy: -1.355 local terms energy: -206.901623 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -619.253474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.253474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.253474 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.183 local terms energy: -188.944190 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -611.997246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.997246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.997246 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -178.851 Base-Backbone interact. energy: -1.446 local terms energy: -192.058366 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -55.292 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -560.436546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.436546 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.255 local terms energy: -183.766660 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -42.984 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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -527.744001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.744001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.744001 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.328 local terms energy: -166.483901 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -396.260812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.260812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.260812 (E_RNA) where: Base-Base interactions energy: -246.096 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.050 local terms energy: -150.115134 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -26.159 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: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -273.220371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.220371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.220371 (E_RNA) where: Base-Base interactions energy: -130.263 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.622 local terms energy: -142.335616 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -247.647381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.647381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.647381 (E_RNA) where: Base-Base interactions energy: -128.499 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.027 local terms energy: -119.120877 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -170.366849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.366849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.366849 (E_RNA) where: Base-Base interactions energy: -50.726 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.772 local terms energy: -118.868577 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: 2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -726.562505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.562505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.562505 (E_RNA) where: Base-Base interactions energy: -497.945 where: short stacking energy: -206.670 Base-Backbone interact. energy: -0.085 local terms energy: -228.532558 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -619.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.764120 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -198.642 Base-Backbone interact. energy: -1.038 local terms energy: -197.201561 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -621.828632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.828632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828632 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -174.573 Base-Backbone interact. energy: -1.008 local terms energy: -189.436991 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.803 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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -605.345931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.345931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.345931 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -166.642 Base-Backbone interact. energy: 0.644 local terms energy: -178.154080 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -553.715858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.715858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715858 (E_RNA) where: Base-Base interactions energy: -368.474 where: short stacking energy: -160.429 Base-Backbone interact. energy: -2.879 local terms energy: -182.362568 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -47.703 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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -490.213855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.213855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.213855 (E_RNA) where: Base-Base interactions energy: -333.974 where: short stacking energy: -164.568 Base-Backbone interact. energy: 0.579 local terms energy: -156.818946 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -42.932 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: 106 Temperature: 1.200000 Total energy: -413.318190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.318190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.318190 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.366 local terms energy: -157.789128 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -275.107952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.107952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.107952 (E_RNA) where: Base-Base interactions energy: -144.684 where: short stacking energy: -99.871 Base-Backbone interact. energy: -0.177 local terms energy: -130.247044 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -257.406160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.406160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.406160 (E_RNA) where: Base-Base interactions energy: -126.430 where: short stacking energy: -81.485 Base-Backbone interact. energy: 0.935 local terms energy: -131.911017 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -163.572300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.572300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.572300 (E_RNA) where: Base-Base interactions energy: -57.759 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.823 local terms energy: -104.990640 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -11.612 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -714.015110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.015110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.015110 (E_RNA) where: Base-Base interactions energy: -496.053 where: short stacking energy: -212.458 Base-Backbone interact. energy: -0.125 local terms energy: -217.837761 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -29.723 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: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -618.816763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.816763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.816763 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -173.542 Base-Backbone interact. energy: -1.216 local terms energy: -195.470915 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -52.310 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -611.601702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.601702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.601702 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -193.546 Base-Backbone interact. energy: 0.949 local terms energy: -187.277257 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.534 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: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -577.200210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200210 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.984 local terms energy: -174.021922 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -20.197 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -533.789113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.789113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789113 (E_RNA) where: Base-Base interactions energy: -359.273 where: short stacking energy: -156.039 Base-Backbone interact. energy: -1.193 local terms energy: -173.322670 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -508.788796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.788796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.788796 (E_RNA) where: Base-Base interactions energy: -337.931 where: short stacking energy: -152.010 Base-Backbone interact. energy: -1.050 local terms energy: -169.807827 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -405.926579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.926579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.926579 (E_RNA) where: Base-Base interactions energy: -268.659 where: short stacking energy: -106.908 Base-Backbone interact. energy: -1.120 local terms energy: -136.148072 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -19.322 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -287.438295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.438295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.438295 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -106.865 Base-Backbone interact. energy: -1.078 local terms energy: -130.042079 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -270.896857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.896857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.896857 (E_RNA) where: Base-Base interactions energy: -148.741 where: short stacking energy: -92.269 Base-Backbone interact. energy: 1.140 local terms energy: -123.296174 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -186.715676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.715676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.715676 (E_RNA) where: Base-Base interactions energy: -67.351 where: short stacking energy: -56.811 Base-Backbone interact. energy: 0.473 local terms energy: -119.838092 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -5.954 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -715.104463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.104463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.104463 (E_RNA) where: Base-Base interactions energy: -504.870 where: short stacking energy: -212.663 Base-Backbone interact. energy: -0.367 local terms energy: -209.867723 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -608.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.866551 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -185.797 Base-Backbone interact. energy: -2.695 local terms energy: -205.386725 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -594.708202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.708202 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.198 local terms energy: -182.338250 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -43.978 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -613.210639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.210639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.210639 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.308 local terms energy: -198.911776 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -522.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.600057 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -141.086 Base-Backbone interact. energy: -0.997 local terms energy: -161.772927 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -508.254275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.254275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.254275 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.393 local terms energy: -171.242495 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -417.654670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.654670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.654670 (E_RNA) where: Base-Base interactions energy: -252.403 where: short stacking energy: -126.405 Base-Backbone interact. energy: 0.031 local terms energy: -165.282988 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -269.047337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.047337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.047337 (E_RNA) where: Base-Base interactions energy: -135.769 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.673 local terms energy: -132.604926 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -262.808359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.808359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.808359 (E_RNA) where: Base-Base interactions energy: -138.380 where: short stacking energy: -69.968 Base-Backbone interact. energy: -0.132 local terms energy: -124.296243 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -184.539941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.539941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.539941 (E_RNA) where: Base-Base interactions energy: -75.958 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.552 local terms energy: -108.029387 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: 3.247 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -710.333933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.333933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.333933 (E_RNA) where: Base-Base interactions energy: -496.041 where: short stacking energy: -216.400 Base-Backbone interact. energy: -0.766 local terms energy: -213.527541 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -33.611 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -635.478318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.478318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.478318 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -193.463 Base-Backbone interact. energy: -0.731 local terms energy: -205.106453 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -597.780585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780585 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -173.112 Base-Backbone interact. energy: -1.238 local terms energy: -187.102730 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -596.063997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.063997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063997 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.512 local terms energy: -190.583314 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -53.481 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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -521.798862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.798862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798862 (E_RNA) where: Base-Base interactions energy: -343.182 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.549 local terms energy: -178.067873 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -518.294914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.294914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.294914 (E_RNA) where: Base-Base interactions energy: -336.597 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.921 local terms energy: -180.776659 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -41.707 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: 109 Temperature: 1.200000 Total energy: -404.284923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.284923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.284923 (E_RNA) where: Base-Base interactions energy: -259.109 where: short stacking energy: -121.545 Base-Backbone interact. energy: -1.413 local terms energy: -143.763537 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -303.815244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.815244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.815244 (E_RNA) where: Base-Base interactions energy: -162.598 where: short stacking energy: -101.196 Base-Backbone interact. energy: -0.726 local terms energy: -140.490375 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -271.735279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.735279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.735279 (E_RNA) where: Base-Base interactions energy: -143.562 where: short stacking energy: -92.016 Base-Backbone interact. energy: -1.558 local terms energy: -126.616000 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -176.738640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.738640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.738640 (E_RNA) where: Base-Base interactions energy: -70.753 where: short stacking energy: -53.876 Base-Backbone interact. energy: -0.754 local terms energy: -105.231311 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -711.737390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.737390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.737390 (E_RNA) where: Base-Base interactions energy: -488.092 where: short stacking energy: -211.031 Base-Backbone interact. energy: -0.130 local terms energy: -223.516093 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -599.752602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.752602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752602 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -189.070 Base-Backbone interact. energy: -0.157 local terms energy: -198.258043 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -617.585874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.585874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.585874 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -176.293 Base-Backbone interact. energy: -0.874 local terms energy: -192.881268 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -564.850920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850920 (E_RNA) where: Base-Base interactions energy: -401.456 where: short stacking energy: -163.139 Base-Backbone interact. energy: -1.674 local terms energy: -161.721362 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -36.296 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -541.979316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.979316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979316 (E_RNA) where: Base-Base interactions energy: -355.298 where: short stacking energy: -135.035 Base-Backbone interact. energy: -1.175 local terms energy: -185.506629 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -520.419021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.419021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.419021 (E_RNA) where: Base-Base interactions energy: -323.947 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.570 local terms energy: -195.902062 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -392.544876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544876 (E_RNA) where: Base-Base interactions energy: -239.495 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.674 local terms energy: -152.375816 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -289.993309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.993309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.993309 (E_RNA) where: Base-Base interactions energy: -153.743 where: short stacking energy: -87.625 Base-Backbone interact. energy: 1.059 local terms energy: -137.308831 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -9.622 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -275.448078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.448078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.448078 (E_RNA) where: Base-Base interactions energy: -145.479 where: short stacking energy: -84.755 Base-Backbone interact. energy: 1.520 local terms energy: -131.488868 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -10.325 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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -180.594706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.594706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.594706 (E_RNA) where: Base-Base interactions energy: -76.869 where: short stacking energy: -50.197 Base-Backbone interact. energy: -1.338 local terms energy: -102.387548 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: 1.404 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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -714.410408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.410408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.410408 (E_RNA) where: Base-Base interactions energy: -492.039 where: short stacking energy: -210.990 Base-Backbone interact. energy: -0.340 local terms energy: -222.031511 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -619.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.162676 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -165.254 Base-Backbone interact. energy: -1.173 local terms energy: -183.982444 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -43.942 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: 111 Temperature: 1.000000 Total energy: -585.422679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422679 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.157 local terms energy: -186.802885 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.583 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -540.071460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.071460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.071460 (E_RNA) where: Base-Base interactions energy: -360.013 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.544 local terms energy: -179.514229 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -521.347943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.347943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.347943 (E_RNA) where: Base-Base interactions energy: -351.458 where: short stacking energy: -149.870 Base-Backbone interact. energy: -1.006 local terms energy: -168.884199 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -504.679224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.679224 (E_RNA) where: Base-Base interactions energy: -324.242 where: short stacking energy: -153.614 Base-Backbone interact. energy: -1.050 local terms energy: -179.387646 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -402.975907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.975907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.975907 (E_RNA) where: Base-Base interactions energy: -251.228 where: short stacking energy: -126.617 Base-Backbone interact. energy: 0.217 local terms energy: -151.965411 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -270.839330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.839330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.839330 (E_RNA) where: Base-Base interactions energy: -134.393 where: short stacking energy: -83.620 Base-Backbone interact. energy: -2.638 local terms energy: -133.807774 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -285.243070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.243070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.243070 (E_RNA) where: Base-Base interactions energy: -157.707 where: short stacking energy: -82.368 Base-Backbone interact. energy: -0.516 local terms energy: -127.020195 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -12.832 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -186.268404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.268404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.268404 (E_RNA) where: Base-Base interactions energy: -79.140 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.424 local terms energy: -106.704301 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -703.545787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.545787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.545787 (E_RNA) where: Base-Base interactions energy: -481.342 where: short stacking energy: -207.545 Base-Backbone interact. energy: -1.356 local terms energy: -220.847737 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -66.136 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -631.550037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.550037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.550037 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -170.342 Base-Backbone interact. energy: -1.423 local terms energy: -196.009079 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.410 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -584.637183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637183 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -175.348 Base-Backbone interact. energy: 0.275 local terms energy: -191.955012 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -527.586248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586248 (E_RNA) where: Base-Base interactions energy: -349.225 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.449 local terms energy: -177.912701 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -534.045248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.045248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045248 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.342 local terms energy: -197.226686 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -512.497624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.497624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.497624 (E_RNA) where: Base-Base interactions energy: -355.382 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.292 local terms energy: -156.823819 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -463.433146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.433146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.433146 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -128.874 Base-Backbone interact. energy: -1.112 local terms energy: -168.504571 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -33.389 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: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -267.666853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.666853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.666853 (E_RNA) where: Base-Base interactions energy: -126.481 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.627 local terms energy: -140.559027 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -12.969 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: 112 Temperature: 1.300000 Total energy: -299.997289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.997289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.997289 (E_RNA) where: Base-Base interactions energy: -164.895 where: short stacking energy: -97.047 Base-Backbone interact. energy: -0.217 local terms energy: -134.885230 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -10.009 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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -195.720642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.720642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.720642 (E_RNA) where: Base-Base interactions energy: -80.514 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.750 local terms energy: -114.457322 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -705.525562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.525562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.525562 (E_RNA) where: Base-Base interactions energy: -485.675 where: short stacking energy: -210.587 Base-Backbone interact. energy: 1.298 local terms energy: -221.148551 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -63.533 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -621.864996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.864996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.864996 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -178.181 Base-Backbone interact. energy: 1.069 local terms energy: -194.325850 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.173 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -600.634205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.634205 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.876 local terms energy: -200.369593 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -560.157680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.157680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157680 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -176.702 Base-Backbone interact. energy: -0.353 local terms energy: -178.564153 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -535.545661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.545661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.545661 (E_RNA) where: Base-Base interactions energy: -353.426 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.964 local terms energy: -181.156285 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -514.994774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.994774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.994774 (E_RNA) where: Base-Base interactions energy: -357.676 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.771 local terms energy: -156.547985 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -462.735408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735408 (E_RNA) where: Base-Base interactions energy: -307.974 where: short stacking energy: -123.899 Base-Backbone interact. energy: 2.619 local terms energy: -157.380317 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -29.415 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -312.255752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.255752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.255752 (E_RNA) where: Base-Base interactions energy: -162.500 where: short stacking energy: -76.772 Base-Backbone interact. energy: -1.117 local terms energy: -148.639029 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -282.725655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.725655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.725655 (E_RNA) where: Base-Base interactions energy: -168.697 where: short stacking energy: -75.326 Base-Backbone interact. energy: 0.137 local terms energy: -114.165233 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -194.133998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.133998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.133998 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.749 local terms energy: -109.157899 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -695.736807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.736807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.736807 (E_RNA) where: Base-Base interactions energy: -483.546 where: short stacking energy: -205.766 Base-Backbone interact. energy: 0.883 local terms energy: -213.073510 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -633.298362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.298362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.298362 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -177.121 Base-Backbone interact. energy: 1.055 local terms energy: -189.503131 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -573.917199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917199 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.468 local terms energy: -196.862605 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -577.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113836 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -177.919 Base-Backbone interact. energy: 1.857 local terms energy: -191.514797 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -558.417240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.417240 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -145.088 Base-Backbone interact. energy: 0.448 local terms energy: -188.337816 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -548.582455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.582455 (E_RNA) where: Base-Base interactions energy: -363.239 where: short stacking energy: -145.029 Base-Backbone interact. energy: -1.561 local terms energy: -183.782922 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -444.514357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.514357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.514357 (E_RNA) where: Base-Base interactions energy: -291.782 where: short stacking energy: -131.574 Base-Backbone interact. energy: -1.089 local terms energy: -151.643014 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -311.957321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.957321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.957321 (E_RNA) where: Base-Base interactions energy: -178.896 where: short stacking energy: -87.490 Base-Backbone interact. energy: 0.339 local terms energy: -133.400370 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -12.318 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -311.751368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.751368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.751368 (E_RNA) where: Base-Base interactions energy: -198.522 where: short stacking energy: -103.581 Base-Backbone interact. energy: 3.058 local terms energy: -116.286618 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -184.646254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.646254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.646254 (E_RNA) where: Base-Base interactions energy: -62.646 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.960 local terms energy: -121.040671 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: 6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -706.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.457315 (E_RNA) where: Base-Base interactions energy: -491.452 where: short stacking energy: -209.559 Base-Backbone interact. energy: -0.039 local terms energy: -214.966293 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -561.967517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967517 (E_RNA) where: Base-Base interactions energy: -355.169 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.708 local terms energy: -206.091145 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -637.040749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.040749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.040749 (E_RNA) where: Base-Base interactions energy: -451.456 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.110 local terms energy: -185.474119 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -575.314829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314829 (E_RNA) where: Base-Base interactions energy: -384.631 where: short stacking energy: -187.087 Base-Backbone interact. energy: 1.369 local terms energy: -192.052587 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -54.917 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: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -530.953001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.953001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953001 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.738 local terms energy: -175.624117 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -537.643137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.643137 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -145.367 Base-Backbone interact. energy: 3.435 local terms energy: -172.849468 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -422.017972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.017972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.017972 (E_RNA) where: Base-Base interactions energy: -269.965 where: short stacking energy: -126.379 Base-Backbone interact. energy: -1.694 local terms energy: -150.359061 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -318.498626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.498626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.498626 (E_RNA) where: Base-Base interactions energy: -190.865 where: short stacking energy: -90.077 Base-Backbone interact. energy: -0.189 local terms energy: -127.444815 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -303.393184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.393184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.393184 (E_RNA) where: Base-Base interactions energy: -166.745 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.457 local terms energy: -136.191016 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -167.972100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.972100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.972100 (E_RNA) where: Base-Base interactions energy: -59.266 where: short stacking energy: -41.036 Base-Backbone interact. energy: 0.888 local terms energy: -109.594497 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: 8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -718.982043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.982043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.982043 (E_RNA) where: Base-Base interactions energy: -492.698 where: short stacking energy: -220.771 Base-Backbone interact. energy: -0.025 local terms energy: -226.258313 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -584.612938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612938 (E_RNA) where: Base-Base interactions energy: -384.856 where: short stacking energy: -184.868 Base-Backbone interact. energy: -0.327 local terms energy: -199.429389 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -52.945 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -598.923451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923451 (E_RNA) where: Base-Base interactions energy: -399.915 where: short stacking energy: -194.811 Base-Backbone interact. energy: 1.208 local terms energy: -200.215778 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -611.905771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.905771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905771 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.963 local terms energy: -186.299037 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -532.820949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.820949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820949 (E_RNA) where: Base-Base interactions energy: -370.150 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.523 local terms energy: -162.147629 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -31.654 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -558.346952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.346952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.346952 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -160.971 Base-Backbone interact. energy: -1.472 local terms energy: -185.965086 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -418.203296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.203296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.203296 (E_RNA) where: Base-Base interactions energy: -268.217 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.293 local terms energy: -149.694165 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -326.922483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.922483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.922483 (E_RNA) where: Base-Base interactions energy: -198.813 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.505 local terms energy: -127.605208 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -307.509302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.509302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.509302 (E_RNA) where: Base-Base interactions energy: -167.536 where: short stacking energy: -92.986 Base-Backbone interact. energy: 3.655 local terms energy: -143.627603 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -20.717 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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -176.394864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.394864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.394864 (E_RNA) where: Base-Base interactions energy: -72.728 where: short stacking energy: -52.344 Base-Backbone interact. energy: 2.757 local terms energy: -106.424096 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -705.701453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.701453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.701453 (E_RNA) where: Base-Base interactions energy: -485.050 where: short stacking energy: -212.006 Base-Backbone interact. energy: -0.800 local terms energy: -219.850642 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -64.166 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: 117 Temperature: 0.950000 Total energy: -591.250513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.250513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250513 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.186 local terms energy: -188.320896 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -565.011017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.011017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.011017 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -188.870 Base-Backbone interact. energy: 0.572 local terms energy: -178.695463 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -607.110400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.110400 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -176.002 Base-Backbone interact. energy: -1.479 local terms energy: -186.796782 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -539.814797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814797 (E_RNA) where: Base-Base interactions energy: -361.444 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.861 local terms energy: -177.509486 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -526.210563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.210563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210563 (E_RNA) where: Base-Base interactions energy: -370.134 where: short stacking energy: -146.783 Base-Backbone interact. energy: 2.874 local terms energy: -158.950456 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -32.673 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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -413.838685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.838685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.838685 (E_RNA) where: Base-Base interactions energy: -259.097 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.501 local terms energy: -154.240737 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -342.532448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.532448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.532448 (E_RNA) where: Base-Base interactions energy: -197.146 where: short stacking energy: -103.269 Base-Backbone interact. energy: -0.516 local terms energy: -144.870138 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -313.914184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.914184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.914184 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -82.907 Base-Backbone interact. energy: -2.001 local terms energy: -130.441175 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -173.652277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.652277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.652277 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -46.962 Base-Backbone interact. energy: -0.721 local terms energy: -124.980902 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: 2.549 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -707.554811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.554811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.554811 (E_RNA) where: Base-Base interactions energy: -495.817 where: short stacking energy: -204.925 Base-Backbone interact. energy: -2.690 local terms energy: -209.047744 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -66.168 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -607.802143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.802143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802143 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -181.935 Base-Backbone interact. energy: -0.224 local terms energy: -198.383918 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -618.866915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.866915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.866915 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -179.437 Base-Backbone interact. energy: -0.551 local terms energy: -185.743155 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -17.500 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: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -566.483309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483309 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -183.380 Base-Backbone interact. energy: -0.431 local terms energy: -192.697868 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -535.944858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.944858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.944858 (E_RNA) where: Base-Base interactions energy: -354.593 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.637 local terms energy: -180.714547 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -497.229554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.229554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.229554 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -136.798 Base-Backbone interact. energy: -1.318 local terms energy: -167.526782 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -411.638806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.638806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.638806 (E_RNA) where: Base-Base interactions energy: -251.190 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.290 local terms energy: -160.159648 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -320.088705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.088705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.088705 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -102.101 Base-Backbone interact. energy: 0.046 local terms energy: -127.633836 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -281.141290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.141290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.141290 (E_RNA) where: Base-Base interactions energy: -147.382 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.486 local terms energy: -133.272826 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -18.333 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -171.464066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.464066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.464066 (E_RNA) where: Base-Base interactions energy: -54.077 where: short stacking energy: -42.377 Base-Backbone interact. energy: -1.072 local terms energy: -116.315830 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: 2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -706.931155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.931155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.931155 (E_RNA) where: Base-Base interactions energy: -488.410 where: short stacking energy: -194.090 Base-Backbone interact. energy: -0.428 local terms energy: -218.093473 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -66.164 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -617.896311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.896311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.896311 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.510 local terms energy: -184.484968 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -593.110371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110371 (E_RNA) where: Base-Base interactions energy: -392.236 where: short stacking energy: -184.695 Base-Backbone interact. energy: -0.867 local terms energy: -200.006879 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -580.218410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.218410 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -181.042 Base-Backbone interact. energy: -1.787 local terms energy: -198.198579 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -528.338246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338246 (E_RNA) where: Base-Base interactions energy: -338.545 where: short stacking energy: -163.576 Base-Backbone interact. energy: -1.050 local terms energy: -188.742770 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -414.073402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.073402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.073402 (E_RNA) where: Base-Base interactions energy: -252.861 where: short stacking energy: -115.865 Base-Backbone interact. energy: 0.204 local terms energy: -161.415834 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -468.589682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.589682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.589682 (E_RNA) where: Base-Base interactions energy: -318.592 where: short stacking energy: -130.663 Base-Backbone interact. energy: -0.796 local terms energy: -149.201137 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -364.696327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.696327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.696327 (E_RNA) where: Base-Base interactions energy: -231.689 where: short stacking energy: -102.293 Base-Backbone interact. energy: -1.058 local terms energy: -131.949258 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -15.553 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -301.240983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.240983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.240983 (E_RNA) where: Base-Base interactions energy: -165.899 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.776 local terms energy: -134.566520 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -202.668898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.668898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.668898 (E_RNA) where: Base-Base interactions energy: -100.765 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.613 local terms energy: -101.290909 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -716.486875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.486875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.486875 (E_RNA) where: Base-Base interactions energy: -489.396 where: short stacking energy: -209.172 Base-Backbone interact. energy: -0.690 local terms energy: -226.401498 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -639.008413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.008413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008413 (E_RNA) where: Base-Base interactions energy: -445.340 where: short stacking energy: -175.389 Base-Backbone interact. energy: -1.601 local terms energy: -192.067475 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -582.648646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648646 (E_RNA) where: Base-Base interactions energy: -394.561 where: short stacking energy: -187.563 Base-Backbone interact. energy: -1.281 local terms energy: -186.806871 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -564.819372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819372 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.434 local terms energy: -188.715098 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -46.427 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -524.279018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279018 (E_RNA) where: Base-Base interactions energy: -342.801 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.075 local terms energy: -181.403236 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -416.831571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.831571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.831571 (E_RNA) where: Base-Base interactions energy: -241.454 where: short stacking energy: -117.559 Base-Backbone interact. energy: 1.087 local terms energy: -176.464484 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -404.476480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.476480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.476480 (E_RNA) where: Base-Base interactions energy: -258.827 where: short stacking energy: -104.371 Base-Backbone interact. energy: -1.078 local terms energy: -144.571147 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -300.116293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.116293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.116293 (E_RNA) where: Base-Base interactions energy: -174.533 where: short stacking energy: -76.868 Base-Backbone interact. energy: -0.083 local terms energy: -125.500087 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -3.376 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -197.168304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.168304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.168304 (E_RNA) where: Base-Base interactions energy: -79.945 where: short stacking energy: -65.766 Base-Backbone interact. energy: -2.310 local terms energy: -114.913809 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -273.427958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.427958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.427958 (E_RNA) where: Base-Base interactions energy: -140.067 where: short stacking energy: -72.188 Base-Backbone interact. energy: -0.637 local terms energy: -132.723866 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: 3.286 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -720.768475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.768475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.768475 (E_RNA) where: Base-Base interactions energy: -503.569 where: short stacking energy: -213.992 Base-Backbone interact. energy: -0.198 local terms energy: -217.001096 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -65.785 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -591.174727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174727 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -158.507 Base-Backbone interact. energy: -1.525 local terms energy: -180.631015 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -623.070259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.070259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.070259 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.531 local terms energy: -190.797589 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -557.996490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996490 (E_RNA) where: Base-Base interactions energy: -361.927 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.946 local terms energy: -195.123659 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -54.764 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -534.146007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.146007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.146007 (E_RNA) where: Base-Base interactions energy: -347.793 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.457 local terms energy: -185.895307 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -468.660247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.660247 (E_RNA) where: Base-Base interactions energy: -301.273 where: short stacking energy: -136.463 Base-Backbone interact. energy: 0.765 local terms energy: -168.152678 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -412.013920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.013920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.013920 (E_RNA) where: Base-Base interactions energy: -247.429 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.807 local terms energy: -163.778308 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -292.216906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.216906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.216906 (E_RNA) where: Base-Base interactions energy: -147.004 where: short stacking energy: -99.517 Base-Backbone interact. energy: -0.927 local terms energy: -144.285740 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -199.111685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.111685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.111685 (E_RNA) where: Base-Base interactions energy: -81.982 where: short stacking energy: -59.820 Base-Backbone interact. energy: 1.727 local terms energy: -118.856608 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -274.812436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.812436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.812436 (E_RNA) where: Base-Base interactions energy: -154.936 where: short stacking energy: -74.040 Base-Backbone interact. energy: 0.532 local terms energy: -120.408036 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -721.822317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.822317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.822317 (E_RNA) where: Base-Base interactions energy: -507.167 where: short stacking energy: -219.310 Base-Backbone interact. energy: -0.419 local terms energy: -214.235707 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -604.763659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.763659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.763659 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -189.480 Base-Backbone interact. energy: -1.459 local terms energy: -187.751830 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -642.990589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.990589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.990589 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -182.571 Base-Backbone interact. energy: 0.022 local terms energy: -203.829987 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -565.000984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000984 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -164.250 Base-Backbone interact. energy: 0.551 local terms energy: -177.894784 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -536.423101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423101 (E_RNA) where: Base-Base interactions energy: -350.780 where: short stacking energy: -172.395 Base-Backbone interact. energy: -1.355 local terms energy: -184.288571 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -498.119319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.119319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119319 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -160.695 Base-Backbone interact. energy: 0.131 local terms energy: -151.555437 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -37.707 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: 122 Temperature: 1.200000 Total energy: -410.818365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.818365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.818365 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.785 local terms energy: -142.753155 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -239.180241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.180241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.180241 (E_RNA) where: Base-Base interactions energy: -115.062 where: short stacking energy: -72.618 Base-Backbone interact. energy: 0.937 local terms energy: -125.055288 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -314.346628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.346628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.346628 (E_RNA) where: Base-Base interactions energy: -162.449 where: short stacking energy: -93.326 Base-Backbone interact. energy: 0.450 local terms energy: -152.347699 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -171.540890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.540890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.540890 (E_RNA) where: Base-Base interactions energy: -70.675 where: short stacking energy: -38.338 Base-Backbone interact. energy: -0.945 local terms energy: -99.920747 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: 3.908 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -718.847594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.847594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.847594 (E_RNA) where: Base-Base interactions energy: -516.498 where: short stacking energy: -203.770 Base-Backbone interact. energy: -0.038 local terms energy: -202.311337 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -67.068 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: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -646.198996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.198996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.198996 (E_RNA) where: Base-Base interactions energy: -448.308 where: short stacking energy: -187.418 Base-Backbone interact. energy: -0.890 local terms energy: -197.001744 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -53.971 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -588.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993819 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.959 local terms energy: -189.885419 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -559.930989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.930989 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -181.225 Base-Backbone interact. energy: -1.295 local terms energy: -178.317737 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -536.944404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944404 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.457 local terms energy: -160.978735 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -494.672373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.672373 (E_RNA) where: Base-Base interactions energy: -327.807 where: short stacking energy: -143.866 Base-Backbone interact. energy: 0.885 local terms energy: -167.750940 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -396.393020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.393020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.393020 (E_RNA) where: Base-Base interactions energy: -238.206 where: short stacking energy: -117.970 Base-Backbone interact. energy: 2.137 local terms energy: -160.323106 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -335.991480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.991480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.991480 (E_RNA) where: Base-Base interactions energy: -197.818 where: short stacking energy: -108.434 Base-Backbone interact. energy: 0.816 local terms energy: -138.990056 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -248.194560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.194560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.194560 (E_RNA) where: Base-Base interactions energy: -118.904 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.612 local terms energy: -128.678786 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -169.772420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.772420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.772420 (E_RNA) where: Base-Base interactions energy: -58.947 where: short stacking energy: -48.034 Base-Backbone interact. energy: 1.578 local terms energy: -112.404046 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: 4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -715.617758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.617758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.617758 (E_RNA) where: Base-Base interactions energy: -493.514 where: short stacking energy: -197.835 Base-Backbone interact. energy: -0.419 local terms energy: -221.684985 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -660.386605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.386605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.386605 (E_RNA) where: Base-Base interactions energy: -450.301 where: short stacking energy: -199.554 Base-Backbone interact. energy: -0.776 local terms energy: -209.309207 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -57.842 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -577.636314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636314 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -196.531 Base-Backbone interact. energy: -0.587 local terms energy: -198.918521 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -573.231610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231610 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -184.697 Base-Backbone interact. energy: 1.303 local terms energy: -175.320723 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -536.929898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.929898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929898 (E_RNA) where: Base-Base interactions energy: -362.106 where: short stacking energy: -164.340 Base-Backbone interact. energy: 0.207 local terms energy: -175.030944 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -503.334420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.334420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.334420 (E_RNA) where: Base-Base interactions energy: -344.825 where: short stacking energy: -138.638 Base-Backbone interact. energy: 0.341 local terms energy: -158.850488 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -339.697535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.697535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.697535 (E_RNA) where: Base-Base interactions energy: -196.521 where: short stacking energy: -112.117 Base-Backbone interact. energy: -0.274 local terms energy: -142.902335 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -374.740970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.740970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.740970 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -114.947 Base-Backbone interact. energy: 1.011 local terms energy: -135.109386 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -265.658846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.658846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.658846 (E_RNA) where: Base-Base interactions energy: -134.632 where: short stacking energy: -84.196 Base-Backbone interact. energy: 0.696 local terms energy: -131.722871 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -220.602972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.602972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.602972 (E_RNA) where: Base-Base interactions energy: -115.117 where: short stacking energy: -72.559 Base-Backbone interact. energy: -1.211 local terms energy: -104.274991 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -722.416333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.416333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.416333 (E_RNA) where: Base-Base interactions energy: -506.223 where: short stacking energy: -197.964 Base-Backbone interact. energy: -0.950 local terms energy: -215.243403 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -63.787 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -657.061557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.061557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.061557 (E_RNA) where: Base-Base interactions energy: -464.890 where: short stacking energy: -198.126 Base-Backbone interact. energy: 0.747 local terms energy: -192.918544 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -54.187 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: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -573.336385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336385 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -190.253 Base-Backbone interact. energy: -0.910 local terms energy: -203.299784 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -56.563 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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -574.967116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967116 (E_RNA) where: Base-Base interactions energy: -393.345 where: short stacking energy: -164.323 Base-Backbone interact. energy: 2.007 local terms energy: -183.628900 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -545.737186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.737186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.737186 (E_RNA) where: Base-Base interactions energy: -361.388 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.016 local terms energy: -184.333247 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -515.100853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.100853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.100853 (E_RNA) where: Base-Base interactions energy: -346.183 where: short stacking energy: -150.104 Base-Backbone interact. energy: 0.846 local terms energy: -169.763100 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -351.457361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.457361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.457361 (E_RNA) where: Base-Base interactions energy: -210.275 where: short stacking energy: -107.778 Base-Backbone interact. energy: -1.513 local terms energy: -139.669683 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -368.102986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.102986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.102986 (E_RNA) where: Base-Base interactions energy: -245.042 where: short stacking energy: -108.625 Base-Backbone interact. energy: -1.501 local terms energy: -121.559795 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -230.338218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.338218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.338218 (E_RNA) where: Base-Base interactions energy: -106.720 where: short stacking energy: -67.822 Base-Backbone interact. energy: -1.339 local terms energy: -122.279522 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -233.874402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.874402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.874402 (E_RNA) where: Base-Base interactions energy: -121.546 where: short stacking energy: -71.831 Base-Backbone interact. energy: -0.909 local terms energy: -111.418768 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -19.788 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -697.874006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.874006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.874006 (E_RNA) where: Base-Base interactions energy: -497.412 where: short stacking energy: -199.658 Base-Backbone interact. energy: 0.786 local terms energy: -201.248205 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -656.256613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.256613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.256613 (E_RNA) where: Base-Base interactions energy: -450.294 where: short stacking energy: -193.391 Base-Backbone interact. energy: -1.061 local terms energy: -204.901716 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -53.004 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -585.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848484 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -178.189 Base-Backbone interact. energy: -0.537 local terms energy: -193.511382 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -564.896867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.896867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896867 (E_RNA) where: Base-Base interactions energy: -364.056 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.524 local terms energy: -200.316907 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -545.678854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.678854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678854 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -174.723 Base-Backbone interact. energy: 0.960 local terms energy: -170.038903 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -529.949547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.949547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949547 (E_RNA) where: Base-Base interactions energy: -350.251 where: short stacking energy: -155.065 Base-Backbone interact. energy: 4.169 local terms energy: -183.867159 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -356.997192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.997192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.997192 (E_RNA) where: Base-Base interactions energy: -221.842 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.201 local terms energy: -134.953797 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -352.158210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.158210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.158210 (E_RNA) where: Base-Base interactions energy: -203.377 where: short stacking energy: -104.408 Base-Backbone interact. energy: -0.532 local terms energy: -148.249888 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -218.362279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.362279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.362279 (E_RNA) where: Base-Base interactions energy: -98.690 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.560 local terms energy: -119.112357 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -255.222241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.222241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.222241 (E_RNA) where: Base-Base interactions energy: -121.772 where: short stacking energy: -76.082 Base-Backbone interact. energy: -3.174 local terms energy: -130.276001 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -683.166696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.166696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.166696 (E_RNA) where: Base-Base interactions energy: -470.109 where: short stacking energy: -200.408 Base-Backbone interact. energy: -0.449 local terms energy: -212.608489 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -60.423 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -653.114287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.114287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.114287 (E_RNA) where: Base-Base interactions energy: -461.888 where: short stacking energy: -189.772 Base-Backbone interact. energy: -0.518 local terms energy: -190.707701 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -57.437 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -600.751633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751633 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.709 local terms energy: -199.113424 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -548.789435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789435 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.165 local terms energy: -178.035942 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -549.797536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797536 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.132 local terms energy: -188.896471 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -524.543261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.543261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.543261 (E_RNA) where: Base-Base interactions energy: -355.653 where: short stacking energy: -145.353 Base-Backbone interact. energy: 1.240 local terms energy: -170.130506 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -359.614780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.614780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.614780 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -107.729 Base-Backbone interact. energy: -1.382 local terms energy: -140.420377 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -340.940098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.940098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.940098 (E_RNA) where: Base-Base interactions energy: -205.632 where: short stacking energy: -108.108 Base-Backbone interact. energy: 0.102 local terms energy: -135.410085 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -18.503 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -185.681404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.681404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.681404 (E_RNA) where: Base-Base interactions energy: -74.996 where: short stacking energy: -53.089 Base-Backbone interact. energy: 1.085 local terms energy: -111.770502 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -19.871 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -229.868893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868893 (E_RNA) where: Base-Base interactions energy: -108.159 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.981 local terms energy: -120.729182 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -2.468 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -693.295413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.295413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.295413 (E_RNA) where: Base-Base interactions energy: -477.465 where: short stacking energy: -215.529 Base-Backbone interact. energy: -0.204 local terms energy: -215.626493 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -652.954054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.954054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.954054 (E_RNA) where: Base-Base interactions energy: -459.114 where: short stacking energy: -187.843 Base-Backbone interact. energy: 0.488 local terms energy: -194.327475 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -53.423 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -567.168259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168259 (E_RNA) where: Base-Base interactions energy: -380.121 where: short stacking energy: -184.080 Base-Backbone interact. energy: 0.729 local terms energy: -187.776533 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -586.027731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027731 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.874 local terms energy: -172.692750 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -561.558638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558638 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -161.740 Base-Backbone interact. energy: 0.250 local terms energy: -183.668981 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -541.523158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.523158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523158 (E_RNA) where: Base-Base interactions energy: -363.574 where: short stacking energy: -176.990 Base-Backbone interact. energy: 1.881 local terms energy: -179.830406 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -28.329 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -391.566367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.566367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.566367 (E_RNA) where: Base-Base interactions energy: -241.889 where: short stacking energy: -114.972 Base-Backbone interact. energy: 0.287 local terms energy: -149.964416 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -25.859 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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -329.934234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.934234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934234 (E_RNA) where: Base-Base interactions energy: -195.810 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.987 local terms energy: -133.137402 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -240.860517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.860517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.860517 (E_RNA) where: Base-Base interactions energy: -125.314 where: short stacking energy: -70.194 Base-Backbone interact. energy: -1.087 local terms energy: -114.459167 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: 1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -170.938734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.938734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.938734 (E_RNA) where: Base-Base interactions energy: -68.693 where: short stacking energy: -65.967 Base-Backbone interact. energy: -1.282 local terms energy: -100.963128 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -698.861288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.861288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.861288 (E_RNA) where: Base-Base interactions energy: -475.178 where: short stacking energy: -212.013 Base-Backbone interact. energy: -0.098 local terms energy: -223.585486 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -67.080 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: 129 Temperature: 0.950000 Total energy: -658.721284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.721284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.721284 (E_RNA) where: Base-Base interactions energy: -460.910 where: short stacking energy: -187.992 Base-Backbone interact. energy: -1.541 local terms energy: -196.269875 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -560.009144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009144 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.976 local terms energy: -196.154762 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -594.594953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594953 (E_RNA) where: Base-Base interactions energy: -394.425 where: short stacking energy: -177.567 Base-Backbone interact. energy: -1.028 local terms energy: -199.141013 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.032929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032929 (E_RNA) where: Base-Base interactions energy: -355.423 where: short stacking energy: -147.257 Base-Backbone interact. energy: 1.289 local terms energy: -181.898402 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -522.614022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.614022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614022 (E_RNA) where: Base-Base interactions energy: -337.700 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.195 local terms energy: -184.719571 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -51.756 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -357.160467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.160467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.160467 (E_RNA) where: Base-Base interactions energy: -194.372 where: short stacking energy: -93.102 Base-Backbone interact. energy: -0.434 local terms energy: -162.354124 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -19.941 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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -315.653026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.653026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.653026 (E_RNA) where: Base-Base interactions energy: -184.330 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.397 local terms energy: -130.925811 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -258.078970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.078970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.078970 (E_RNA) where: Base-Base interactions energy: -119.874 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.466 local terms energy: -137.739051 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -182.519075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.519075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.519075 (E_RNA) where: Base-Base interactions energy: -62.672 where: short stacking energy: -58.039 Base-Backbone interact. energy: -0.467 local terms energy: -119.379728 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -2.946 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -672.539623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.539623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.539623 (E_RNA) where: Base-Base interactions energy: -465.382 where: short stacking energy: -201.744 Base-Backbone interact. energy: -2.063 local terms energy: -205.094441 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -686.463480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.463480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.463480 (E_RNA) where: Base-Base interactions energy: -470.663 where: short stacking energy: -193.242 Base-Backbone interact. energy: -0.748 local terms energy: -215.052113 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -626.968623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.968623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.968623 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -186.942 Base-Backbone interact. energy: 0.615 local terms energy: -204.134027 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -520.578410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.578410 (E_RNA) where: Base-Base interactions energy: -350.067 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.522 local terms energy: -169.988872 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -555.459837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459837 (E_RNA) where: Base-Base interactions energy: -360.740 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.816 local terms energy: -193.904102 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -30.374 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -518.775240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.775240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.775240 (E_RNA) where: Base-Base interactions energy: -362.337 where: short stacking energy: -138.143 Base-Backbone interact. energy: -1.821 local terms energy: -154.617505 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -365.120154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.120154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.120154 (E_RNA) where: Base-Base interactions energy: -202.972 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.300 local terms energy: -161.848053 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -31.260 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -331.213022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.213022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.213022 (E_RNA) where: Base-Base interactions energy: -197.477 where: short stacking energy: -93.423 Base-Backbone interact. energy: 0.764 local terms energy: -134.500895 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -183.507309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.507309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.507309 (E_RNA) where: Base-Base interactions energy: -74.829 where: short stacking energy: -59.394 Base-Backbone interact. energy: -0.633 local terms energy: -108.045099 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: 1.491 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -244.466860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.466860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.466860 (E_RNA) where: Base-Base interactions energy: -122.685 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.607 local terms energy: -121.174470 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -667.587734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.587734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.587734 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -189.781 Base-Backbone interact. energy: -2.106 local terms energy: -214.435193 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -689.566606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.566606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.566606 (E_RNA) where: Base-Base interactions energy: -464.098 where: short stacking energy: -208.834 Base-Backbone interact. energy: 0.376 local terms energy: -225.845123 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -65.106 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -612.719709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.719709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.719709 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -186.541 Base-Backbone interact. energy: -0.781 local terms energy: -204.469190 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -562.229553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229553 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -182.551 Base-Backbone interact. energy: -0.474 local terms energy: -195.878540 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -522.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.570601 (E_RNA) where: Base-Base interactions energy: -354.469 where: short stacking energy: -164.748 Base-Backbone interact. energy: -1.032 local terms energy: -167.069619 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -513.925812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.925812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.925812 (E_RNA) where: Base-Base interactions energy: -340.538 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.550 local terms energy: -172.837664 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -371.495130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.495130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.495130 (E_RNA) where: Base-Base interactions energy: -219.502 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.221 local terms energy: -151.772275 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -317.412494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.412494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.412494 (E_RNA) where: Base-Base interactions energy: -181.385 where: short stacking energy: -97.906 Base-Backbone interact. energy: 0.920 local terms energy: -136.947978 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -218.533708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.533708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.533708 (E_RNA) where: Base-Base interactions energy: -87.373 where: short stacking energy: -71.745 Base-Backbone interact. energy: -2.187 local terms energy: -128.973390 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -233.190468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.190468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.190468 (E_RNA) where: Base-Base interactions energy: -120.055 where: short stacking energy: -67.741 Base-Backbone interact. energy: 2.705 local terms energy: -115.840616 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -699.755675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.755675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.755675 (E_RNA) where: Base-Base interactions energy: -481.588 where: short stacking energy: -198.046 Base-Backbone interact. energy: -0.206 local terms energy: -217.962028 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -59.029 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -659.520013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.520013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.520013 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -188.871 Base-Backbone interact. energy: -1.165 local terms energy: -205.698256 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -565.646488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646488 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.076 local terms energy: -199.955706 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -596.578729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.578729 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.659 local terms energy: -197.995071 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -541.492235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492235 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.925 local terms energy: -181.525429 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -510.498507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.498507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.498507 (E_RNA) where: Base-Base interactions energy: -352.739 where: short stacking energy: -158.944 Base-Backbone interact. energy: 0.750 local terms energy: -158.510044 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -334.591484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.591484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.591484 (E_RNA) where: Base-Base interactions energy: -172.290 where: short stacking energy: -107.492 Base-Backbone interact. energy: -0.519 local terms energy: -161.782553 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -24.561 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -357.230030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.230030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.230030 (E_RNA) where: Base-Base interactions energy: -209.561 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.932 local terms energy: -146.737044 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -202.748639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.748639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.748639 (E_RNA) where: Base-Base interactions energy: -78.956 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.694 local terms energy: -123.098391 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: 3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -181.792644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.792644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.792644 (E_RNA) where: Base-Base interactions energy: -74.662 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.405 local terms energy: -106.725593 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -708.866667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.866667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.866667 (E_RNA) where: Base-Base interactions energy: -487.404 where: short stacking energy: -192.302 Base-Backbone interact. energy: -0.505 local terms energy: -220.957647 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -32.495 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -666.118642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.118642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.118642 (E_RNA) where: Base-Base interactions energy: -456.715 where: short stacking energy: -188.978 Base-Backbone interact. energy: -1.971 local terms energy: -207.432540 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -30.221 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -566.177802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.177802 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -199.265 Base-Backbone interact. energy: -1.584 local terms energy: -182.472788 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -576.354290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354290 (E_RNA) where: Base-Base interactions energy: -392.529 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.957 local terms energy: -182.868442 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -47.231 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -544.850559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.850559 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.790 local terms energy: -174.627671 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -42.807 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -495.100106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.100106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.100106 (E_RNA) where: Base-Base interactions energy: -335.778 where: short stacking energy: -144.990 Base-Backbone interact. energy: 1.479 local terms energy: -160.800495 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -341.682923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.682923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.682923 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -107.580 Base-Backbone interact. energy: -1.755 local terms energy: -150.396712 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -351.504411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.504411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.504411 (E_RNA) where: Base-Base interactions energy: -201.472 where: short stacking energy: -105.125 Base-Backbone interact. energy: 1.804 local terms energy: -151.837242 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -217.520482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.520482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.520482 (E_RNA) where: Base-Base interactions energy: -90.242 where: short stacking energy: -81.808 Base-Backbone interact. energy: 0.546 local terms energy: -127.825076 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -188.494020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.494020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.494020 (E_RNA) where: Base-Base interactions energy: -75.893 where: short stacking energy: -60.945 Base-Backbone interact. energy: -1.042 local terms energy: -111.558345 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: 3.028 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: 134 Temperature: 0.900000 Total energy: -712.228590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.228590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.228590 (E_RNA) where: Base-Base interactions energy: -491.188 where: short stacking energy: -203.502 Base-Backbone interact. energy: -0.065 local terms energy: -220.975698 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -657.808035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.808035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.808035 (E_RNA) where: Base-Base interactions energy: -455.530 where: short stacking energy: -191.696 Base-Backbone interact. energy: -1.108 local terms energy: -201.169249 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -59.995 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: 134 Temperature: 1.000000 Total energy: -594.794829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794829 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -175.151 Base-Backbone interact. energy: 0.575 local terms energy: -183.231853 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -50.165 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -583.963011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963011 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.727 local terms energy: -200.068488 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -53.917 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -513.706957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.706957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.706957 (E_RNA) where: Base-Base interactions energy: -333.120 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.324 local terms energy: -180.263695 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -26.741 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -510.286967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.286967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.286967 (E_RNA) where: Base-Base interactions energy: -334.700 where: short stacking energy: -141.820 Base-Backbone interact. energy: -1.098 local terms energy: -174.488470 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -325.222494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.222494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.222494 (E_RNA) where: Base-Base interactions energy: -179.839 where: short stacking energy: -96.914 Base-Backbone interact. energy: -0.079 local terms energy: -145.304401 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -18.845 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -305.394739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.394739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394739 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -82.437 Base-Backbone interact. energy: -1.501 local terms energy: -139.889896 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -185.738669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.738669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.738669 (E_RNA) where: Base-Base interactions energy: -59.665 where: short stacking energy: -40.454 Base-Backbone interact. energy: -1.495 local terms energy: -124.579220 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: 10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -182.998552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.998552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.998552 (E_RNA) where: Base-Base interactions energy: -84.954 where: short stacking energy: -55.839 Base-Backbone interact. energy: 4.811 local terms energy: -102.855735 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: 3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -716.198054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.198054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.198054 (E_RNA) where: Base-Base interactions energy: -498.117 where: short stacking energy: -202.414 Base-Backbone interact. energy: -0.034 local terms energy: -218.047032 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -60.403 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -626.273064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.273064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.273064 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -176.919 Base-Backbone interact. energy: 0.099 local terms energy: -205.380887 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -650.549299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.549299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.549299 (E_RNA) where: Base-Base interactions energy: -455.971 where: short stacking energy: -201.167 Base-Backbone interact. energy: -0.290 local terms energy: -194.287797 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -593.861204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861204 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -184.405 Base-Backbone interact. energy: -0.714 local terms energy: -200.512399 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -538.964939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.964939 (E_RNA) where: Base-Base interactions energy: -356.168 where: short stacking energy: -155.355 Base-Backbone interact. energy: -1.226 local terms energy: -181.570361 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -522.179077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.179077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179077 (E_RNA) where: Base-Base interactions energy: -362.833 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.369 local terms energy: -158.976619 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -337.472715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.472715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.472715 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -89.024 Base-Backbone interact. energy: -1.894 local terms energy: -136.478065 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -12.051 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -334.260968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.260968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.260968 (E_RNA) where: Base-Base interactions energy: -199.779 where: short stacking energy: -96.020 Base-Backbone interact. energy: -1.044 local terms energy: -133.437436 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -211.120911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.120911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120911 (E_RNA) where: Base-Base interactions energy: -84.734 where: short stacking energy: -60.830 Base-Backbone interact. energy: 1.121 local terms energy: -127.508123 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -170.083852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.083852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.083852 (E_RNA) where: Base-Base interactions energy: -71.748 where: short stacking energy: -69.697 Base-Backbone interact. energy: -0.465 local terms energy: -97.870858 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: 8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -713.609149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.609149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.609149 (E_RNA) where: Base-Base interactions energy: -484.969 where: short stacking energy: -204.185 Base-Backbone interact. energy: -0.799 local terms energy: -227.841067 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -66.767 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -644.726318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.726318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.726318 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.614 local terms energy: -218.113054 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -633.672573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.672573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.672573 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -178.873 Base-Backbone interact. energy: -1.071 local terms energy: -204.112931 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -27.612 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: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -591.574085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574085 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -183.802 Base-Backbone interact. energy: -0.213 local terms energy: -199.000996 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -50.842 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -542.584043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.584043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584043 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -147.596 Base-Backbone interact. energy: -1.272 local terms energy: -172.568867 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -504.747549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.747549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.747549 (E_RNA) where: Base-Base interactions energy: -329.429 where: short stacking energy: -139.110 Base-Backbone interact. energy: -1.483 local terms energy: -173.835738 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -309.682695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.682695 (E_RNA) where: Base-Base interactions energy: -172.129 where: short stacking energy: -96.130 Base-Backbone interact. energy: -0.435 local terms energy: -137.118875 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -13.263 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -333.368304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.368304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.368304 (E_RNA) where: Base-Base interactions energy: -201.730 where: short stacking energy: -98.216 Base-Backbone interact. energy: 0.100 local terms energy: -131.738867 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -206.556418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.556418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.556418 (E_RNA) where: Base-Base interactions energy: -94.144 where: short stacking energy: -67.297 Base-Backbone interact. energy: -1.999 local terms energy: -110.413453 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -173.522015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.522015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.522015 (E_RNA) where: Base-Base interactions energy: -60.142 where: short stacking energy: -52.956 Base-Backbone interact. energy: -0.416 local terms energy: -112.964600 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -9.902 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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -731.747903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.747903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.747903 (E_RNA) where: Base-Base interactions energy: -506.893 where: short stacking energy: -207.967 Base-Backbone interact. energy: -0.867 local terms energy: -223.987682 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -62.959 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -669.175607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.175607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.175607 (E_RNA) where: Base-Base interactions energy: -466.518 where: short stacking energy: -192.038 Base-Backbone interact. energy: -0.108 local terms energy: -202.549856 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -58.806 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -619.357994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.357994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.357994 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -179.949 Base-Backbone interact. energy: -0.250 local terms energy: -196.798042 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -49.406 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -567.738899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738899 (E_RNA) where: Base-Base interactions energy: -386.496 where: short stacking energy: -177.818 Base-Backbone interact. energy: 0.374 local terms energy: -181.616817 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -573.903064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.903064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903064 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.293 local terms energy: -190.037562 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -53.561 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -513.000391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.000391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.000391 (E_RNA) where: Base-Base interactions energy: -329.854 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.381 local terms energy: -182.765270 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -331.215380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.215380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.215380 (E_RNA) where: Base-Base interactions energy: -186.460 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.621 local terms energy: -144.134384 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -335.053945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.053945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.053945 (E_RNA) where: Base-Base interactions energy: -182.532 where: short stacking energy: -101.227 Base-Backbone interact. energy: 0.802 local terms energy: -153.323924 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -182.295518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.295518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.295518 (E_RNA) where: Base-Base interactions energy: -57.471 where: short stacking energy: -55.666 Base-Backbone interact. energy: -0.139 local terms energy: -124.684727 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -215.767398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.767398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.767398 (E_RNA) where: Base-Base interactions energy: -109.144 where: short stacking energy: -59.327 Base-Backbone interact. energy: -0.767 local terms energy: -105.856294 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -724.025758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.025758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.025758 (E_RNA) where: Base-Base interactions energy: -502.301 where: short stacking energy: -207.716 Base-Backbone interact. energy: -0.849 local terms energy: -220.876297 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -661.935164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.935164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.935164 (E_RNA) where: Base-Base interactions energy: -450.291 where: short stacking energy: -180.424 Base-Backbone interact. energy: -2.273 local terms energy: -209.370832 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -616.045184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.045184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045184 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -186.658 Base-Backbone interact. energy: -0.843 local terms energy: -210.740019 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -576.092644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092644 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -165.435 Base-Backbone interact. energy: -1.143 local terms energy: -176.076721 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -504.305038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.305038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.305038 (E_RNA) where: Base-Base interactions energy: -327.339 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.393 local terms energy: -176.573954 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -501.565764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.565764 (E_RNA) where: Base-Base interactions energy: -329.955 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.438 local terms energy: -171.172716 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -351.101056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.101056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.101056 (E_RNA) where: Base-Base interactions energy: -208.828 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.200 local terms energy: -142.072945 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -17.277 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -307.347972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.347972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.347972 (E_RNA) where: Base-Base interactions energy: -176.766 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.978 local terms energy: -129.603719 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -5.694 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -236.791543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.791543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.791543 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -69.394 Base-Backbone interact. energy: 0.370 local terms energy: -101.387397 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -207.087401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.087401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.087401 (E_RNA) where: Base-Base interactions energy: -108.721 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.681 local terms energy: -97.685526 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -4.923 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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -723.872701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.872701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.872701 (E_RNA) where: Base-Base interactions energy: -506.848 where: short stacking energy: -220.302 Base-Backbone interact. energy: -0.697 local terms energy: -216.328003 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -626.405395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.405395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.405395 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -179.929 Base-Backbone interact. energy: -0.881 local terms energy: -206.964974 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -655.379558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.379558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.379558 (E_RNA) where: Base-Base interactions energy: -454.469 where: short stacking energy: -186.271 Base-Backbone interact. energy: -1.196 local terms energy: -199.714037 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -56.797 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -608.439629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.439629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439629 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -158.007 Base-Backbone interact. energy: 0.434 local terms energy: -193.571978 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -528.606202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.606202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606202 (E_RNA) where: Base-Base interactions energy: -359.805 where: short stacking energy: -153.256 Base-Backbone interact. energy: 0.616 local terms energy: -169.416630 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.402 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: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -508.634818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.634818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634818 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.988 local terms energy: -179.630451 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -338.344754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.344754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.344754 (E_RNA) where: Base-Base interactions energy: -191.292 where: short stacking energy: -110.103 Base-Backbone interact. energy: -1.112 local terms energy: -145.940484 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.308 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -239.267052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.267052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.267052 (E_RNA) where: Base-Base interactions energy: -129.459 where: short stacking energy: -62.149 Base-Backbone interact. energy: 2.659 local terms energy: -112.467588 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -303.192860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.192860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.192860 (E_RNA) where: Base-Base interactions energy: -168.919 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.586 local terms energy: -133.687461 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -189.775985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.775985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.775985 (E_RNA) where: Base-Base interactions energy: -72.088 where: short stacking energy: -62.405 Base-Backbone interact. energy: -2.193 local terms energy: -115.495496 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -719.534155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.534155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.534155 (E_RNA) where: Base-Base interactions energy: -507.259 where: short stacking energy: -212.030 Base-Backbone interact. energy: -1.548 local terms energy: -210.727111 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -622.664306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.664306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.664306 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -187.681 Base-Backbone interact. energy: -0.877 local terms energy: -201.096759 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -59.106 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -638.985164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.985164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.985164 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -191.546 Base-Backbone interact. energy: -1.193 local terms energy: -194.764008 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -610.433936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.433936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.433936 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -169.087 Base-Backbone interact. energy: -1.110 local terms energy: -190.526721 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -522.078349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.078349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.078349 (E_RNA) where: Base-Base interactions energy: -357.217 where: short stacking energy: -157.727 Base-Backbone interact. energy: -1.526 local terms energy: -163.335303 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -494.109292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.109292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.109292 (E_RNA) where: Base-Base interactions energy: -326.706 where: short stacking energy: -158.574 Base-Backbone interact. energy: -1.389 local terms energy: -166.014322 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.032 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: 140 Temperature: 1.200000 Total energy: -329.349246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.349246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.349246 (E_RNA) where: Base-Base interactions energy: -175.853 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.497 local terms energy: -152.998933 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -252.307580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.307580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.307580 (E_RNA) where: Base-Base interactions energy: -130.020 where: short stacking energy: -66.377 Base-Backbone interact. energy: -0.131 local terms energy: -122.156669 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -242.488682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.488682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.488682 (E_RNA) where: Base-Base interactions energy: -109.759 where: short stacking energy: -58.927 Base-Backbone interact. energy: -0.558 local terms energy: -132.171402 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.839 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: 140 Temperature: 1.350000 Total energy: -284.585735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.585735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.585735 (E_RNA) where: Base-Base interactions energy: -164.551 where: short stacking energy: -82.090 Base-Backbone interact. energy: 0.538 local terms energy: -120.572697 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -718.125485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.125485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.125485 (E_RNA) where: Base-Base interactions energy: -509.540 where: short stacking energy: -209.704 Base-Backbone interact. energy: -0.994 local terms energy: -207.591240 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -662.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.483002 (E_RNA) where: Base-Base interactions energy: -470.965 where: short stacking energy: -204.880 Base-Backbone interact. energy: 0.093 local terms energy: -191.610938 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -20.343 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -630.445218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.445218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.445218 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -185.078 Base-Backbone interact. energy: -0.921 local terms energy: -207.335021 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -53.765 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -632.581871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.581871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.581871 (E_RNA) where: Base-Base interactions energy: -450.873 where: short stacking energy: -196.196 Base-Backbone interact. energy: -1.482 local terms energy: -180.226373 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -55.769 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -510.106509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.106509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.106509 (E_RNA) where: Base-Base interactions energy: -343.901 where: short stacking energy: -140.370 Base-Backbone interact. energy: -1.990 local terms energy: -164.215192 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -510.633892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.633892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.633892 (E_RNA) where: Base-Base interactions energy: -335.181 where: short stacking energy: -154.568 Base-Backbone interact. energy: 0.533 local terms energy: -175.985660 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -333.128397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.128397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.128397 (E_RNA) where: Base-Base interactions energy: -171.689 where: short stacking energy: -90.944 Base-Backbone interact. energy: -0.399 local terms energy: -161.039414 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -18.445 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -261.206525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.206525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.206525 (E_RNA) where: Base-Base interactions energy: -135.608 where: short stacking energy: -75.751 Base-Backbone interact. energy: -1.606 local terms energy: -123.992154 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.376 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -236.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.175754 (E_RNA) where: Base-Base interactions energy: -121.779 where: short stacking energy: -61.987 Base-Backbone interact. energy: -1.506 local terms energy: -112.889988 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -278.278521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.278521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.278521 (E_RNA) where: Base-Base interactions energy: -162.371 where: short stacking energy: -68.352 Base-Backbone interact. energy: -0.199 local terms energy: -115.709333 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -712.137012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.137012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.137012 (E_RNA) where: Base-Base interactions energy: -496.357 where: short stacking energy: -199.252 Base-Backbone interact. energy: -0.493 local terms energy: -215.287525 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -643.392811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.392811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.392811 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -181.113 Base-Backbone interact. energy: -0.163 local terms energy: -198.870945 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -642.140535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.140535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.140535 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -187.096 Base-Backbone interact. energy: -1.193 local terms energy: -201.387946 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -619.799099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.799099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.799099 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -173.111 Base-Backbone interact. energy: -1.085 local terms energy: -204.508748 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -49.894 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -528.789254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.789254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.789254 (E_RNA) where: Base-Base interactions energy: -338.141 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.866 local terms energy: -189.782352 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -486.435587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.435587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.435587 (E_RNA) where: Base-Base interactions energy: -311.882 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.175 local terms energy: -174.378148 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -319.285593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.285593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.285593 (E_RNA) where: Base-Base interactions energy: -169.338 where: short stacking energy: -98.575 Base-Backbone interact. energy: 1.110 local terms energy: -151.057826 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -15.836 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -259.567331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.567331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.567331 (E_RNA) where: Base-Base interactions energy: -124.259 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.227 local terms energy: -135.082051 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -268.043148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.043148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.043148 (E_RNA) where: Base-Base interactions energy: -144.178 where: short stacking energy: -75.118 Base-Backbone interact. energy: -2.642 local terms energy: -121.223009 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -21.749 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: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -269.111722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.111722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.111722 (E_RNA) where: Base-Base interactions energy: -153.634 where: short stacking energy: -58.732 Base-Backbone interact. energy: -0.091 local terms energy: -115.386462 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: 5.502 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: 143 Temperature: 0.900000 Total energy: -711.840611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.840611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.840611 (E_RNA) where: Base-Base interactions energy: -494.692 where: short stacking energy: -207.917 Base-Backbone interact. energy: -0.124 local terms energy: -217.024835 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -666.624133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.624133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.624133 (E_RNA) where: Base-Base interactions energy: -453.189 where: short stacking energy: -202.228 Base-Backbone interact. energy: -0.956 local terms energy: -212.479157 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -629.967709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.967709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.967709 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -179.471 Base-Backbone interact. energy: -0.878 local terms energy: -207.418578 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -591.345676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.345676 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.288 local terms energy: -186.407871 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -533.157820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157820 (E_RNA) where: Base-Base interactions energy: -341.630 where: short stacking energy: -167.137 Base-Backbone interact. energy: -1.898 local terms energy: -189.629527 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -54.204 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -480.026896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.026896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.026896 (E_RNA) where: Base-Base interactions energy: -334.406 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.359 local terms energy: -145.262146 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -351.442506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.442506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442506 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.705 local terms energy: -153.869735 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -15.333 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -281.981384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.981384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.981384 (E_RNA) where: Base-Base interactions energy: -164.744 where: short stacking energy: -85.283 Base-Backbone interact. energy: 5.299 local terms energy: -122.536587 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -3.954 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -208.553983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.553983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.553983 (E_RNA) where: Base-Base interactions energy: -94.080 where: short stacking energy: -67.036 Base-Backbone interact. energy: -1.777 local terms energy: -112.696764 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -278.616190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.616190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.616190 (E_RNA) where: Base-Base interactions energy: -157.478 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.542 local terms energy: -120.596343 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -13.296 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: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -670.761667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.761667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.761667 (E_RNA) where: Base-Base interactions energy: -462.960 where: short stacking energy: -188.805 Base-Backbone interact. energy: -1.269 local terms energy: -206.532987 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -712.368289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.368289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.368289 (E_RNA) where: Base-Base interactions energy: -492.282 where: short stacking energy: -203.988 Base-Backbone interact. energy: -0.229 local terms energy: -219.856799 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -606.262634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.262634 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -172.052 Base-Backbone interact. energy: -1.399 local terms energy: -190.833363 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -628.702402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.702402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.702402 (E_RNA) where: Base-Base interactions energy: -426.861 where: short stacking energy: -184.994 Base-Backbone interact. energy: -0.894 local terms energy: -200.947885 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -56.473 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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -550.063594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.063594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.063594 (E_RNA) where: Base-Base interactions energy: -375.638 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.264 local terms energy: -174.161439 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -478.096256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.096256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.096256 (E_RNA) where: Base-Base interactions energy: -300.650 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.907 local terms energy: -176.539708 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -342.922180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922180 (E_RNA) where: Base-Base interactions energy: -210.266 where: short stacking energy: -108.464 Base-Backbone interact. energy: -2.401 local terms energy: -130.255313 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -299.096821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.096821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.096821 (E_RNA) where: Base-Base interactions energy: -164.320 where: short stacking energy: -87.774 Base-Backbone interact. energy: 0.207 local terms energy: -134.983708 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -303.349916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.349916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.349916 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.382 local terms energy: -121.040128 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -14.317 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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -215.521190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.521190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.521190 (E_RNA) where: Base-Base interactions energy: -95.422 where: short stacking energy: -59.468 Base-Backbone interact. energy: 0.166 local terms energy: -120.265504 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -4.819 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: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -665.480209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.480209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.480209 (E_RNA) where: Base-Base interactions energy: -460.784 where: short stacking energy: -182.180 Base-Backbone interact. energy: 1.089 local terms energy: -205.784793 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -695.975814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.975814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.975814 (E_RNA) where: Base-Base interactions energy: -487.212 where: short stacking energy: -206.027 Base-Backbone interact. energy: -0.386 local terms energy: -208.377753 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -60.403 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -635.837250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.837250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.837250 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -191.207 Base-Backbone interact. energy: -0.764 local terms energy: -197.727000 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -616.739878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.739878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.739878 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -182.837 Base-Backbone interact. energy: -0.723 local terms energy: -179.694034 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -563.627045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.627045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.627045 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -186.284 Base-Backbone interact. energy: -0.260 local terms energy: -188.650791 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -510.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075599 (E_RNA) where: Base-Base interactions energy: -347.402 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.111 local terms energy: -162.562627 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -330.391597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.391597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.391597 (E_RNA) where: Base-Base interactions energy: -184.714 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.318 local terms energy: -145.359513 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -306.006133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.006133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.006133 (E_RNA) where: Base-Base interactions energy: -180.645 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.381 local terms energy: -124.980592 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -285.202463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.202463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.202463 (E_RNA) where: Base-Base interactions energy: -141.583 where: short stacking energy: -76.191 Base-Backbone interact. energy: -1.549 local terms energy: -142.071312 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -5.317 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: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -209.392053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.392053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.392053 (E_RNA) where: Base-Base interactions energy: -85.432 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.970 local terms energy: -122.989968 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: 4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -722.597387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.597387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.597387 (E_RNA) where: Base-Base interactions energy: -499.672 where: short stacking energy: -202.892 Base-Backbone interact. energy: -0.867 local terms energy: -222.057919 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -61.435 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: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -641.007258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.007258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.007258 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.415 local terms energy: -208.245679 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -631.674105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.674105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.674105 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -192.808 Base-Backbone interact. energy: -0.907 local terms energy: -195.818678 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -54.163 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -622.035791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.035791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.035791 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.995 local terms energy: -193.494676 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -525.287275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287275 (E_RNA) where: Base-Base interactions energy: -350.173 where: short stacking energy: -159.309 Base-Backbone interact. energy: 0.710 local terms energy: -175.824244 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -44.920 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -526.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.684065 (E_RNA) where: Base-Base interactions energy: -347.907 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.519 local terms energy: -178.257683 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -322.253016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.253016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.253016 (E_RNA) where: Base-Base interactions energy: -187.378 where: short stacking energy: -107.693 Base-Backbone interact. energy: 0.433 local terms energy: -135.308117 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -334.109402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.109402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.109402 (E_RNA) where: Base-Base interactions energy: -183.135 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.441 local terms energy: -150.532742 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -316.406996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.406996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.406996 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.953 local terms energy: -124.823200 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -171.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.810346 (E_RNA) where: Base-Base interactions energy: -51.890 where: short stacking energy: -49.359 Base-Backbone interact. energy: -0.326 local terms energy: -119.594819 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -710.239259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.239259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.239259 (E_RNA) where: Base-Base interactions energy: -494.074 where: short stacking energy: -206.745 Base-Backbone interact. energy: -0.579 local terms energy: -215.586443 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -627.407374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.407374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.407374 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -174.742 Base-Backbone interact. energy: 0.834 local terms energy: -186.037170 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -641.429476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.429476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.429476 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -194.940 Base-Backbone interact. energy: -0.409 local terms energy: -200.861443 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -586.295320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295320 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.262 local terms energy: -193.810528 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -527.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.499661 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -161.677 Base-Backbone interact. energy: -1.691 local terms energy: -166.529420 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -41.550 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -495.051476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.051476 (E_RNA) where: Base-Base interactions energy: -323.760 where: short stacking energy: -152.145 Base-Backbone interact. energy: 1.637 local terms energy: -172.928357 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -368.968164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.968164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.968164 (E_RNA) where: Base-Base interactions energy: -208.761 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.209 local terms energy: -159.998034 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -347.378041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.378041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.378041 (E_RNA) where: Base-Base interactions energy: -196.390 where: short stacking energy: -87.930 Base-Backbone interact. energy: -1.524 local terms energy: -149.463876 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -299.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.168959 (E_RNA) where: Base-Base interactions energy: -162.065 where: short stacking energy: -95.536 Base-Backbone interact. energy: 4.836 local terms energy: -141.940062 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -165.728721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.728721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.728721 (E_RNA) where: Base-Base interactions energy: -67.691 where: short stacking energy: -45.521 Base-Backbone interact. energy: 1.123 local terms energy: -99.160938 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: 5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -714.734840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.734840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.734840 (E_RNA) where: Base-Base interactions energy: -496.741 where: short stacking energy: -198.095 Base-Backbone interact. energy: 0.009 local terms energy: -218.003126 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -620.173275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.173275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.173275 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -165.233 Base-Backbone interact. energy: -1.067 local terms energy: -195.085291 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -42.825 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: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -627.521530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.521530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.521530 (E_RNA) where: Base-Base interactions energy: -441.237 where: short stacking energy: -188.367 Base-Backbone interact. energy: -1.398 local terms energy: -184.886771 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -598.326834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.326834 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.238 local terms energy: -195.573844 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -538.712589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.712589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712589 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.262 local terms energy: -164.300244 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -527.572934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572934 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -169.728 Base-Backbone interact. energy: -2.037 local terms energy: -169.839732 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -27.779 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: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -362.691432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.691432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.691432 (E_RNA) where: Base-Base interactions energy: -201.467 where: short stacking energy: -99.482 Base-Backbone interact. energy: -1.550 local terms energy: -159.674683 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -326.424058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.424058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.424058 (E_RNA) where: Base-Base interactions energy: -182.594 where: short stacking energy: -98.694 Base-Backbone interact. energy: 0.669 local terms energy: -144.499048 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -204.781741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.781741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.781741 (E_RNA) where: Base-Base interactions energy: -82.114 where: short stacking energy: -56.691 Base-Backbone interact. energy: -0.327 local terms energy: -122.341173 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -285.190541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.190541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.190541 (E_RNA) where: Base-Base interactions energy: -156.147 where: short stacking energy: -88.050 Base-Backbone interact. energy: -0.619 local terms energy: -128.424819 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -7.031 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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -711.586275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.586275 (E_RNA) where: Base-Base interactions energy: -501.055 where: short stacking energy: -208.085 Base-Backbone interact. energy: -0.540 local terms energy: -209.990953 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -611.678414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.678414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678414 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.497 local terms energy: -183.147049 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -609.316756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.316756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.316756 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -178.424 Base-Backbone interact. energy: -0.335 local terms energy: -196.090545 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -615.310893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.310893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.310893 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -185.765 Base-Backbone interact. energy: -0.776 local terms energy: -198.474000 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -56.828 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -543.139410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.139410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.139410 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -164.074 Base-Backbone interact. energy: 1.589 local terms energy: -180.419385 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -517.351133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.351133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.351133 (E_RNA) where: Base-Base interactions energy: -332.353 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.602 local terms energy: -184.396048 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -392.475018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.475018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.475018 (E_RNA) where: Base-Base interactions energy: -240.495 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.588 local terms energy: -151.392386 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -224.185753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.185753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.185753 (E_RNA) where: Base-Base interactions energy: -77.388 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.351 local terms energy: -146.446352 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -299.733718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.733718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.733718 (E_RNA) where: Base-Base interactions energy: -162.795 where: short stacking energy: -86.057 Base-Backbone interact. energy: 1.339 local terms energy: -138.278561 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -15.026 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -289.280276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.280276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.280276 (E_RNA) where: Base-Base interactions energy: -166.743 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.829 local terms energy: -121.708061 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -9.489 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -703.918511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.918511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.918511 (E_RNA) where: Base-Base interactions energy: -478.844 where: short stacking energy: -204.050 Base-Backbone interact. energy: -0.370 local terms energy: -224.704363 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -29.781 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -614.345604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.345604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.345604 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -157.247 Base-Backbone interact. energy: -1.844 local terms energy: -196.248666 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -607.948566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.948566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.948566 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -195.565 Base-Backbone interact. energy: -1.002 local terms energy: -195.745258 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -54.818 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -607.082628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.082628 (E_RNA) where: Base-Base interactions energy: -393.850 where: short stacking energy: -168.381 Base-Backbone interact. energy: -1.372 local terms energy: -211.860446 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -522.774914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.774914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.774914 (E_RNA) where: Base-Base interactions energy: -338.467 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.407 local terms energy: -183.900649 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -520.126443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.126443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126443 (E_RNA) where: Base-Base interactions energy: -359.072 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.889 local terms energy: -160.165799 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -405.220204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.220204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.220204 (E_RNA) where: Base-Base interactions energy: -246.785 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.687 local terms energy: -157.748312 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -199.656274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.656274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.656274 (E_RNA) where: Base-Base interactions energy: -75.877 where: short stacking energy: -75.056 Base-Backbone interact. energy: -0.283 local terms energy: -123.496926 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -11.338 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: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -308.193703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.193703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.193703 (E_RNA) where: Base-Base interactions energy: -176.298 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.754 local terms energy: -131.142435 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -268.370182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.370182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.370182 (E_RNA) where: Base-Base interactions energy: -141.443 where: short stacking energy: -70.784 Base-Backbone interact. energy: 0.131 local terms energy: -127.057727 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -705.497670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.497670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.497670 (E_RNA) where: Base-Base interactions energy: -492.768 where: short stacking energy: -212.710 Base-Backbone interact. energy: -1.496 local terms energy: -211.233984 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -64.172 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -634.593094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.593094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.593094 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.970 local terms energy: -202.849135 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -615.132232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.132232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.132232 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -181.687 Base-Backbone interact. energy: -0.161 local terms energy: -193.196652 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.110 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -600.281149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.281149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281149 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.252 local terms energy: -191.011128 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -514.765391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.765391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.765391 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.748 local terms energy: -170.021734 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -41.129 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -508.024370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.024370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.024370 (E_RNA) where: Base-Base interactions energy: -333.116 where: short stacking energy: -150.540 Base-Backbone interact. energy: 1.936 local terms energy: -176.844306 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -428.743619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.743619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.743619 (E_RNA) where: Base-Base interactions energy: -272.865 where: short stacking energy: -110.606 Base-Backbone interact. energy: 1.115 local terms energy: -156.994099 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.270 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -329.635508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.635508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.635508 (E_RNA) where: Base-Base interactions energy: -187.277 where: short stacking energy: -94.352 Base-Backbone interact. energy: -1.190 local terms energy: -141.168164 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -15.304 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -207.119906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.119906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.119906 (E_RNA) where: Base-Base interactions energy: -85.893 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.647 local terms energy: -120.580023 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -301.444380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.444380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.444380 (E_RNA) where: Base-Base interactions energy: -170.177 where: short stacking energy: -93.465 Base-Backbone interact. energy: 0.613 local terms energy: -131.880546 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -20.601 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -711.571334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.571334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.571334 (E_RNA) where: Base-Base interactions energy: -488.926 where: short stacking energy: -209.960 Base-Backbone interact. energy: -1.047 local terms energy: -221.598386 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -640.496315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.496315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.496315 (E_RNA) where: Base-Base interactions energy: -444.951 where: short stacking energy: -182.925 Base-Backbone interact. energy: -1.473 local terms energy: -194.072850 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -629.689542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.689542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.689542 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -175.443 Base-Backbone interact. energy: -2.259 local terms energy: -195.984324 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -49.612 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -607.784199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.784199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784199 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.639 local terms energy: -185.359643 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -530.517067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517067 (E_RNA) where: Base-Base interactions energy: -344.747 where: short stacking energy: -166.349 Base-Backbone interact. energy: 0.185 local terms energy: -185.955240 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -474.693337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.693337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.693337 (E_RNA) where: Base-Base interactions energy: -301.993 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.450 local terms energy: -172.249884 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -33.307 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -413.778119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.778119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.778119 (E_RNA) where: Base-Base interactions energy: -249.213 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.639 local terms energy: -163.925683 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -349.577865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.577865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.577865 (E_RNA) where: Base-Base interactions energy: -208.736 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.602 local terms energy: -140.239613 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -24.460 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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -308.130235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.130235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.130235 (E_RNA) where: Base-Base interactions energy: -177.634 where: short stacking energy: -89.680 Base-Backbone interact. energy: -0.474 local terms energy: -130.022057 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -187.655878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.655878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.655878 (E_RNA) where: Base-Base interactions energy: -61.431 where: short stacking energy: -54.681 Base-Backbone interact. energy: 0.210 local terms energy: -126.434686 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.375 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: 153 Temperature: 0.900000 Total energy: -705.599517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.599517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.599517 (E_RNA) where: Base-Base interactions energy: -495.021 where: short stacking energy: -217.476 Base-Backbone interact. energy: -0.047 local terms energy: -210.530911 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -65.254 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -661.664360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.664360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.664360 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -189.558 Base-Backbone interact. energy: -1.468 local terms energy: -217.357630 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -619.807103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.807103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.807103 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.422 local terms energy: -200.428065 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -602.826158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.826158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826158 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.013 local terms energy: -195.639910 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -538.248474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.248474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.248474 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.795 local terms energy: -166.929673 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -495.899935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.899935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.899935 (E_RNA) where: Base-Base interactions energy: -332.599 where: short stacking energy: -150.715 Base-Backbone interact. energy: 0.218 local terms energy: -163.518838 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -422.002950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.002950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.002950 (E_RNA) where: Base-Base interactions energy: -275.630 where: short stacking energy: -115.604 Base-Backbone interact. energy: 0.391 local terms energy: -146.764481 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -324.535425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.535425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.535425 (E_RNA) where: Base-Base interactions energy: -195.687 where: short stacking energy: -100.190 Base-Backbone interact. energy: -1.196 local terms energy: -127.652153 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -304.213861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.213861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.213861 (E_RNA) where: Base-Base interactions energy: -157.718 where: short stacking energy: -80.689 Base-Backbone interact. energy: -0.528 local terms energy: -145.967537 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -10.052 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -179.424428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.424428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.424428 (E_RNA) where: Base-Base interactions energy: -67.208 where: short stacking energy: -50.525 Base-Backbone interact. energy: 0.548 local terms energy: -112.764290 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -712.492389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.492389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.492389 (E_RNA) where: Base-Base interactions energy: -497.841 where: short stacking energy: -209.814 Base-Backbone interact. energy: -0.881 local terms energy: -213.769835 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -62.796 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: 154 Temperature: 0.950000 Total energy: -660.926952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.926952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.926952 (E_RNA) where: Base-Base interactions energy: -452.815 where: short stacking energy: -195.455 Base-Backbone interact. energy: -1.367 local terms energy: -206.744739 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -626.321001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.321001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.321001 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.193 local terms energy: -196.738578 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -51.299 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -621.149765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.149765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.149765 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.629 local terms energy: -187.409521 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -554.464006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.464006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464006 (E_RNA) where: Base-Base interactions energy: -367.314 where: short stacking energy: -167.207 Base-Backbone interact. energy: 0.241 local terms energy: -187.391132 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -46.092 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -541.424417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.424417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.424417 (E_RNA) where: Base-Base interactions energy: -352.801 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.706 local terms energy: -187.917025 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.597 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -464.233359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.233359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.233359 (E_RNA) where: Base-Base interactions energy: -315.518 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.881 local terms energy: -147.834999 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -345.940048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.940048 (E_RNA) where: Base-Base interactions energy: -197.251 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.963 local terms energy: -147.725403 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -296.114444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.114444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.114444 (E_RNA) where: Base-Base interactions energy: -163.071 where: short stacking energy: -89.835 Base-Backbone interact. energy: -1.436 local terms energy: -131.607610 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -176.153798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.153798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.153798 (E_RNA) where: Base-Base interactions energy: -62.318 where: short stacking energy: -57.923 Base-Backbone interact. energy: -1.184 local terms energy: -112.652020 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -705.411567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.411567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.411567 (E_RNA) where: Base-Base interactions energy: -490.729 where: short stacking energy: -206.314 Base-Backbone interact. energy: -1.686 local terms energy: -212.996349 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -62.300 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: 155 Temperature: 0.950000 Total energy: -647.093078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.093078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093078 (E_RNA) where: Base-Base interactions energy: -453.865 where: short stacking energy: -189.864 Base-Backbone interact. energy: -1.123 local terms energy: -192.104762 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -56.481 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: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -631.647209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.647209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.647209 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.539 local terms energy: -207.226013 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -27.271 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -613.092163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.092163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.092163 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -178.003 Base-Backbone interact. energy: -0.185 local terms energy: -195.420065 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -55.163 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -519.419595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.419595 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -138.938 Base-Backbone interact. energy: 0.134 local terms energy: -171.647670 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -513.466693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.466693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.466693 (E_RNA) where: Base-Base interactions energy: -333.783 where: short stacking energy: -158.266 Base-Backbone interact. energy: -1.467 local terms energy: -178.216740 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -44.011 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -485.899157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.899157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899157 (E_RNA) where: Base-Base interactions energy: -325.108 where: short stacking energy: -136.092 Base-Backbone interact. energy: -1.603 local terms energy: -159.188410 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -301.540389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.540389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.540389 (E_RNA) where: Base-Base interactions energy: -175.489 where: short stacking energy: -96.866 Base-Backbone interact. energy: 1.210 local terms energy: -127.261104 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -312.492756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.492756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.492756 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.276 local terms energy: -126.950221 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -155.770598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.770598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.770598 (E_RNA) where: Base-Base interactions energy: -51.933 where: short stacking energy: -47.829 Base-Backbone interact. energy: -0.758 local terms energy: -103.079804 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: 7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -714.459155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.459155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.459155 (E_RNA) where: Base-Base interactions energy: -494.337 where: short stacking energy: -199.217 Base-Backbone interact. energy: -0.698 local terms energy: -219.424884 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -662.619282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.619282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.619282 (E_RNA) where: Base-Base interactions energy: -465.248 where: short stacking energy: -190.353 Base-Backbone interact. energy: -0.805 local terms energy: -196.566338 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.480 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -629.305036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.305036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.305036 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -179.135 Base-Backbone interact. energy: -1.050 local terms energy: -204.738203 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -626.246459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.246459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.246459 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.886 local terms energy: -179.647945 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -539.415369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.415369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.415369 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -180.355 Base-Backbone interact. energy: -0.359 local terms energy: -168.519944 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -47.777 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -511.494073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.494073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494073 (E_RNA) where: Base-Base interactions energy: -334.083 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.938 local terms energy: -176.472902 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -42.041 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: 156 Temperature: 1.200000 Total energy: -465.057726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.057726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.057726 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -138.569 Base-Backbone interact. energy: 0.622 local terms energy: -153.118473 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -337.825803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.825803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.825803 (E_RNA) where: Base-Base interactions energy: -209.943 where: short stacking energy: -100.066 Base-Backbone interact. energy: 0.370 local terms energy: -128.252566 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -302.234953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.234953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.234953 (E_RNA) where: Base-Base interactions energy: -172.304 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.796 local terms energy: -129.135580 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -175.462927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.462927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.462927 (E_RNA) where: Base-Base interactions energy: -80.207 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.475 local terms energy: -94.780962 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -719.800196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.800196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.800196 (E_RNA) where: Base-Base interactions energy: -495.662 where: short stacking energy: -202.953 Base-Backbone interact. energy: -0.601 local terms energy: -223.536982 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -629.383514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.383514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.383514 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -170.249 Base-Backbone interact. energy: -2.324 local terms energy: -202.080702 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -49.852 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -647.650295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.650295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.650295 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -187.264 Base-Backbone interact. energy: -2.749 local terms energy: -200.968447 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -621.413326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.413326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.413326 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -180.544 Base-Backbone interact. energy: 1.602 local terms energy: -196.775922 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -56.906 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -523.324949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324949 (E_RNA) where: Base-Base interactions energy: -346.828 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.394 local terms energy: -176.102548 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -515.621251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.621251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.621251 (E_RNA) where: Base-Base interactions energy: -345.918 where: short stacking energy: -151.013 Base-Backbone interact. energy: 1.690 local terms energy: -171.393725 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -469.830773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.830773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.830773 (E_RNA) where: Base-Base interactions energy: -305.104 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.343 local terms energy: -164.383820 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -349.120438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.120438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.120438 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.743 local terms energy: -152.955652 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -308.353551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.353551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.353551 (E_RNA) where: Base-Base interactions energy: -169.747 where: short stacking energy: -95.534 Base-Backbone interact. energy: 1.870 local terms energy: -140.476251 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -19.697 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -159.595385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.595385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.595385 (E_RNA) where: Base-Base interactions energy: -50.272 where: short stacking energy: -45.796 Base-Backbone interact. energy: -0.752 local terms energy: -108.570821 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -697.177652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.177652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.177652 (E_RNA) where: Base-Base interactions energy: -484.228 where: short stacking energy: -205.765 Base-Backbone interact. energy: -0.676 local terms energy: -212.273990 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -33.703 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: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -638.808946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.808946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.808946 (E_RNA) where: Base-Base interactions energy: -445.687 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.427 local terms energy: -192.694963 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -609.947119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.947119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.947119 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -197.438 Base-Backbone interact. energy: 0.913 local terms energy: -191.620215 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -617.419164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.419164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.419164 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.754 local terms energy: -199.352474 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -52.418 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -514.077027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.077027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.077027 (E_RNA) where: Base-Base interactions energy: -338.755 where: short stacking energy: -150.606 Base-Backbone interact. energy: 0.867 local terms energy: -176.189406 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -539.344645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344645 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -171.726 Base-Backbone interact. energy: 1.062 local terms energy: -175.305037 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -483.454798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.454798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.454798 (E_RNA) where: Base-Base interactions energy: -322.347 where: short stacking energy: -160.247 Base-Backbone interact. energy: 1.948 local terms energy: -163.055852 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -37.040 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -344.412016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.412016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.412016 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.747 local terms energy: -132.580394 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -314.354920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.354920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.354920 (E_RNA) where: Base-Base interactions energy: -188.916 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.717 local terms energy: -124.722377 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -17.988 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -211.558485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.558485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.558485 (E_RNA) where: Base-Base interactions energy: -73.570 where: short stacking energy: -61.052 Base-Backbone interact. energy: -0.660 local terms energy: -137.328282 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -679.444570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.444570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.444570 (E_RNA) where: Base-Base interactions energy: -470.211 where: short stacking energy: -193.018 Base-Backbone interact. energy: 1.023 local terms energy: -210.256814 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -56.802 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -622.774478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.774478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.774478 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -179.462 Base-Backbone interact. energy: 1.154 local terms energy: -193.826524 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -623.786759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.786759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.786759 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -186.848 Base-Backbone interact. energy: -0.629 local terms energy: -194.562670 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -610.469360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.469360 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.917 local terms energy: -192.367600 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -539.660683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.660683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660683 (E_RNA) where: Base-Base interactions energy: -359.609 where: short stacking energy: -151.011 Base-Backbone interact. energy: -2.245 local terms energy: -177.806456 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -40.135 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -541.140593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140593 (E_RNA) where: Base-Base interactions energy: -346.024 where: short stacking energy: -161.382 Base-Backbone interact. energy: -1.018 local terms energy: -194.098445 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -475.427197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.427197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.427197 (E_RNA) where: Base-Base interactions energy: -317.847 where: short stacking energy: -146.992 Base-Backbone interact. energy: -1.334 local terms energy: -156.245425 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.775 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -309.089857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.089857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.089857 (E_RNA) where: Base-Base interactions energy: -179.575 where: short stacking energy: -92.371 Base-Backbone interact. energy: 4.627 local terms energy: -134.141988 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -279.153755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.153755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.153755 (E_RNA) where: Base-Base interactions energy: -162.793 where: short stacking energy: -87.158 Base-Backbone interact. energy: 0.747 local terms energy: -117.107456 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -1.052 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -186.111676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.111676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.111676 (E_RNA) where: Base-Base interactions energy: -74.899 where: short stacking energy: -65.481 Base-Backbone interact. energy: -1.157 local terms energy: -110.056507 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -682.796101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.796101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.796101 (E_RNA) where: Base-Base interactions energy: -478.402 where: short stacking energy: -196.873 Base-Backbone interact. energy: -2.941 local terms energy: -201.453917 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -60.244 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -641.821290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.821290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.821290 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.183 local terms energy: -206.009981 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -54.785 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -621.830728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.830728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.830728 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -175.313 Base-Backbone interact. energy: 0.522 local terms energy: -185.962173 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -42.366 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -622.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.383035 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -169.547 Base-Backbone interact. energy: -1.926 local terms energy: -193.474159 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -54.519 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: 160 Temperature: 1.100000 Total energy: -531.396268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.396268 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -177.093 Base-Backbone interact. energy: -1.863 local terms energy: -156.229227 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -528.171808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.171808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.171808 (E_RNA) where: Base-Base interactions energy: -355.044 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.695 local terms energy: -172.433410 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -43.033 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -453.819745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.819745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.819745 (E_RNA) where: Base-Base interactions energy: -283.384 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.235 local terms energy: -170.200111 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -35.941 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -313.625850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.625850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.625850 (E_RNA) where: Base-Base interactions energy: -171.442 where: short stacking energy: -88.321 Base-Backbone interact. energy: -0.836 local terms energy: -141.348023 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -282.556224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.556224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.556224 (E_RNA) where: Base-Base interactions energy: -151.330 where: short stacking energy: -85.852 Base-Backbone interact. energy: 2.510 local terms energy: -133.736027 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -176.328947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.328947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.328947 (E_RNA) where: Base-Base interactions energy: -58.069 where: short stacking energy: -53.215 Base-Backbone interact. energy: 0.474 local terms energy: -118.733596 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: 3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -684.126333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.126333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.126333 (E_RNA) where: Base-Base interactions energy: -483.490 where: short stacking energy: -198.866 Base-Backbone interact. energy: -0.377 local terms energy: -200.259235 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -642.989292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.989292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.989292 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -174.239 Base-Backbone interact. energy: 0.865 local terms energy: -200.807144 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -51.196 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -658.425260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.425260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.425260 (E_RNA) where: Base-Base interactions energy: -462.274 where: short stacking energy: -192.134 Base-Backbone interact. energy: -0.821 local terms energy: -195.330451 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -54.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -611.394326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394326 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -178.617 Base-Backbone interact. energy: -1.230 local terms energy: -179.887055 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -559.577423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.577423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577423 (E_RNA) where: Base-Base interactions energy: -372.831 where: short stacking energy: -162.163 Base-Backbone interact. energy: -1.742 local terms energy: -185.004801 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -524.726893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.726893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.726893 (E_RNA) where: Base-Base interactions energy: -349.156 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.335 local terms energy: -175.235960 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -451.147078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.147078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.147078 (E_RNA) where: Base-Base interactions energy: -284.473 where: short stacking energy: -125.039 Base-Backbone interact. energy: -1.422 local terms energy: -165.252057 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -337.554366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.554366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554366 (E_RNA) where: Base-Base interactions energy: -207.367 where: short stacking energy: -88.922 Base-Backbone interact. energy: 0.284 local terms energy: -130.472177 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -313.399507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.399507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.399507 (E_RNA) where: Base-Base interactions energy: -184.045 where: short stacking energy: -108.915 Base-Backbone interact. energy: -0.265 local terms energy: -129.089042 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -200.446131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.446131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.446131 (E_RNA) where: Base-Base interactions energy: -73.092 where: short stacking energy: -69.207 Base-Backbone interact. energy: 2.072 local terms energy: -129.425902 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -15.187 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: 162 Temperature: 0.900000 Total energy: -699.054514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.054514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.054514 (E_RNA) where: Base-Base interactions energy: -489.926 where: short stacking energy: -197.854 Base-Backbone interact. energy: 0.304 local terms energy: -209.433136 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -56.393 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: 162 Temperature: 0.950000 Total energy: -637.154294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.154294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.154294 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -177.768 Base-Backbone interact. energy: -1.079 local terms energy: -192.944735 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -53.746 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -625.532284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.532284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.532284 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -181.496 Base-Backbone interact. energy: 0.329 local terms energy: -198.584788 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -53.297 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -616.246570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.246570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.246570 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -169.904 Base-Backbone interact. energy: -1.563 local terms energy: -186.940113 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.372 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -534.359349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.359349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.359349 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.065 local terms energy: -172.876020 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -531.530497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.530497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.530497 (E_RNA) where: Base-Base interactions energy: -359.543 where: short stacking energy: -170.227 Base-Backbone interact. energy: 1.743 local terms energy: -173.730928 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.930 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: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -459.293526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.293526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.293526 (E_RNA) where: Base-Base interactions energy: -291.872 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.023 local terms energy: -167.398521 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -338.956498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.956498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.956498 (E_RNA) where: Base-Base interactions energy: -198.752 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.565 local terms energy: -139.639324 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -214.663602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.663602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.663602 (E_RNA) where: Base-Base interactions energy: -106.630 where: short stacking energy: -67.370 Base-Backbone interact. energy: -2.032 local terms energy: -106.001973 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: 1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -296.335229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.335229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.335229 (E_RNA) where: Base-Base interactions energy: -161.093 where: short stacking energy: -83.808 Base-Backbone interact. energy: 1.499 local terms energy: -136.740547 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -689.828733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.828733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.828733 (E_RNA) where: Base-Base interactions energy: -489.494 where: short stacking energy: -197.975 Base-Backbone interact. energy: -0.125 local terms energy: -200.210336 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -659.371110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.371110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.371110 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -190.936 Base-Backbone interact. energy: -0.258 local terms energy: -209.535231 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -58.233 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -624.452115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.452115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.452115 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.059 local terms energy: -200.199766 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -608.371653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371653 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -157.099 Base-Backbone interact. energy: -2.059 local terms energy: -182.310783 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -528.537022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537022 (E_RNA) where: Base-Base interactions energy: -353.677 where: short stacking energy: -150.700 Base-Backbone interact. energy: -1.017 local terms energy: -173.842912 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -40.339 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: 163 Temperature: 1.150000 Total energy: -535.962304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.962304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962304 (E_RNA) where: Base-Base interactions energy: -345.444 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.751 local terms energy: -189.767227 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -54.003 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -457.891563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.891563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891563 (E_RNA) where: Base-Base interactions energy: -292.506 where: short stacking energy: -144.577 Base-Backbone interact. energy: 2.890 local terms energy: -168.275712 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -35.776 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -354.022327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.022327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.022327 (E_RNA) where: Base-Base interactions energy: -215.123 where: short stacking energy: -95.264 Base-Backbone interact. energy: -1.146 local terms energy: -137.753955 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -211.417433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.417433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.417433 (E_RNA) where: Base-Base interactions energy: -109.279 where: short stacking energy: -61.326 Base-Backbone interact. energy: -0.661 local terms energy: -101.477331 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: 6.414 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -304.520716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.520716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.520716 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -85.076 Base-Backbone interact. energy: 0.859 local terms energy: -118.982263 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -699.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.521974 (E_RNA) where: Base-Base interactions energy: -480.937 where: short stacking energy: -196.828 Base-Backbone interact. energy: -0.495 local terms energy: -218.090694 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -643.678836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.678836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.678836 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -189.799 Base-Backbone interact. energy: -0.893 local terms energy: -206.864036 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -625.171680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.171680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.171680 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -169.663 Base-Backbone interact. energy: -1.656 local terms energy: -187.458527 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.718 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -602.812502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.812502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812502 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.281 local terms energy: -191.234022 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -45.640 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -530.639320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.639320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.639320 (E_RNA) where: Base-Base interactions energy: -369.434 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.231 local terms energy: -160.974839 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -18.562 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -505.435905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.435905 (E_RNA) where: Base-Base interactions energy: -344.921 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.253 local terms energy: -160.262515 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -449.155394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.155394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.155394 (E_RNA) where: Base-Base interactions energy: -293.246 where: short stacking energy: -126.741 Base-Backbone interact. energy: 0.676 local terms energy: -156.585151 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -326.128923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.128923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.128923 (E_RNA) where: Base-Base interactions energy: -194.134 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.273 local terms energy: -131.721162 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -285.644406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.644406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.644406 (E_RNA) where: Base-Base interactions energy: -168.801 where: short stacking energy: -87.662 Base-Backbone interact. energy: -1.623 local terms energy: -115.220785 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -11.884 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -241.209040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.209040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.209040 (E_RNA) where: Base-Base interactions energy: -148.761 where: short stacking energy: -71.002 Base-Backbone interact. energy: -0.958 local terms energy: -91.490287 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: 3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -690.285247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.285247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.285247 (E_RNA) where: Base-Base interactions energy: -469.254 where: short stacking energy: -209.626 Base-Backbone interact. energy: -0.161 local terms energy: -220.869974 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -636.969225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.969225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.969225 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -180.726 Base-Backbone interact. energy: -0.322 local terms energy: -198.197947 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -627.465573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.465573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.465573 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -177.799 Base-Backbone interact. energy: -0.196 local terms energy: -193.573206 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -46.919 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -610.081146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.081146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.081146 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.253 local terms energy: -184.028735 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.617 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -543.614122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.614122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.614122 (E_RNA) where: Base-Base interactions energy: -354.716 where: short stacking energy: -172.734 Base-Backbone interact. energy: 0.147 local terms energy: -189.045808 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -502.023263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.023263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.023263 (E_RNA) where: Base-Base interactions energy: -349.149 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.271 local terms energy: -152.603336 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -471.391534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.391534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.391534 (E_RNA) where: Base-Base interactions energy: -309.597 where: short stacking energy: -150.327 Base-Backbone interact. energy: 1.286 local terms energy: -163.080745 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -39.277 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -321.592255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.592255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.592255 (E_RNA) where: Base-Base interactions energy: -182.388 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.711 local terms energy: -138.493682 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -23.117 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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -300.070889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.070889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.070889 (E_RNA) where: Base-Base interactions energy: -165.384 where: short stacking energy: -86.276 Base-Backbone interact. energy: 0.174 local terms energy: -134.861177 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -203.225576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.225576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.225576 (E_RNA) where: Base-Base interactions energy: -85.348 where: short stacking energy: -62.792 Base-Backbone interact. energy: -1.983 local terms energy: -115.894739 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -693.457321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.457321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.457321 (E_RNA) where: Base-Base interactions energy: -469.876 where: short stacking energy: -196.445 Base-Backbone interact. energy: -1.015 local terms energy: -222.566682 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -634.760420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.760420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.760420 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -189.907 Base-Backbone interact. energy: 0.411 local terms energy: -209.767716 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -618.430598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.430598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.430598 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -165.559 Base-Backbone interact. energy: 1.253 local terms energy: -191.712126 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -48.693 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: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -598.263773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.263773 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.867 local terms energy: -183.702553 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -46.750 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -541.365932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.365932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365932 (E_RNA) where: Base-Base interactions energy: -349.539 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.881 local terms energy: -190.945588 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -45.800 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -518.482928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.482928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482928 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -153.854 Base-Backbone interact. energy: -1.250 local terms energy: -171.976095 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -453.547897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.547897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.547897 (E_RNA) where: Base-Base interactions energy: -300.626 where: short stacking energy: -134.863 Base-Backbone interact. energy: 0.107 local terms energy: -153.028499 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -306.692888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.692888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.692888 (E_RNA) where: Base-Base interactions energy: -170.992 where: short stacking energy: -88.540 Base-Backbone interact. energy: -2.063 local terms energy: -133.638477 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -188.381498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.381498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.381498 (E_RNA) where: Base-Base interactions energy: -79.271 where: short stacking energy: -55.811 Base-Backbone interact. energy: 2.343 local terms energy: -111.453532 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -296.727707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.727707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.727707 (E_RNA) where: Base-Base interactions energy: -165.260 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.206 local terms energy: -131.261266 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -15.289 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -693.000836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.000836 (E_RNA) where: Base-Base interactions energy: -473.732 where: short stacking energy: -201.796 Base-Backbone interact. energy: -0.879 local terms energy: -218.389838 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -641.136822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.136822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.136822 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.304 local terms energy: -206.800583 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -623.432920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.432920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.432920 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -177.127 Base-Backbone interact. energy: -0.816 local terms energy: -195.411853 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -602.203543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203543 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -178.097 Base-Backbone interact. energy: -0.414 local terms energy: -187.471662 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.886 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -556.979231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.979231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.979231 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -175.175 Base-Backbone interact. energy: -1.441 local terms energy: -195.119030 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -55.532 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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -504.107854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.107854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.107854 (E_RNA) where: Base-Base interactions energy: -335.795 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.961 local terms energy: -167.351758 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -451.625660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.625660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.625660 (E_RNA) where: Base-Base interactions energy: -284.716 where: short stacking energy: -129.561 Base-Backbone interact. energy: -1.637 local terms energy: -165.272673 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -338.575317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.575317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.575317 (E_RNA) where: Base-Base interactions energy: -202.965 where: short stacking energy: -91.844 Base-Backbone interact. energy: 0.650 local terms energy: -136.260503 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -16.466 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -201.070883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.070883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.070883 (E_RNA) where: Base-Base interactions energy: -93.497 where: short stacking energy: -63.823 Base-Backbone interact. energy: 0.768 local terms energy: -108.342293 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: 4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -281.392605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.392605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.392605 (E_RNA) where: Base-Base interactions energy: -147.880 where: short stacking energy: -90.986 Base-Backbone interact. energy: -0.321 local terms energy: -133.191338 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -9.289 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -681.198362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.198362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.198362 (E_RNA) where: Base-Base interactions energy: -477.887 where: short stacking energy: -198.184 Base-Backbone interact. energy: 2.443 local terms energy: -205.754096 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -58.250 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -632.079891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.079891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.079891 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -177.287 Base-Backbone interact. energy: 0.638 local terms energy: -186.777860 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -627.839535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.839535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.839535 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -178.872 Base-Backbone interact. energy: -1.481 local terms energy: -194.303433 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -585.227054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.227054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227054 (E_RNA) where: Base-Base interactions energy: -396.367 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.945 local terms energy: -187.915114 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -517.141822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.141822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.141822 (E_RNA) where: Base-Base interactions energy: -351.976 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.424 local terms energy: -164.741275 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -539.756342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.756342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.756342 (E_RNA) where: Base-Base interactions energy: -351.584 where: short stacking energy: -179.816 Base-Backbone interact. energy: -0.426 local terms energy: -187.746571 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -457.640002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.640002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.640002 (E_RNA) where: Base-Base interactions energy: -297.405 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.043 local terms energy: -160.191327 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -342.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.931302 (E_RNA) where: Base-Base interactions energy: -199.860 where: short stacking energy: -92.042 Base-Backbone interact. energy: -1.999 local terms energy: -141.072084 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -289.703763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.703763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.703763 (E_RNA) where: Base-Base interactions energy: -159.059 where: short stacking energy: -69.545 Base-Backbone interact. energy: 1.641 local terms energy: -132.285312 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -190.542111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.542111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.542111 (E_RNA) where: Base-Base interactions energy: -82.061 where: short stacking energy: -73.318 Base-Backbone interact. energy: -0.038 local terms energy: -108.443924 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -7.814 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -687.131960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.131960 (E_RNA) where: Base-Base interactions energy: -466.934 where: short stacking energy: -197.942 Base-Backbone interact. energy: -0.131 local terms energy: -220.067358 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -665.757848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.757848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.757848 (E_RNA) where: Base-Base interactions energy: -455.374 where: short stacking energy: -193.063 Base-Backbone interact. energy: -1.016 local terms energy: -209.367796 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -32.930 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -644.476807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.476807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.476807 (E_RNA) where: Base-Base interactions energy: -450.356 where: short stacking energy: -185.574 Base-Backbone interact. energy: 0.267 local terms energy: -194.388321 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -52.717 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: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -598.678562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678562 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -165.982 Base-Backbone interact. energy: -1.334 local terms energy: -189.672510 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -507.552766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.552766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552766 (E_RNA) where: Base-Base interactions energy: -327.960 where: short stacking energy: -138.324 Base-Backbone interact. energy: -1.168 local terms energy: -178.424161 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -29.557 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -525.395094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.395094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.395094 (E_RNA) where: Base-Base interactions energy: -331.781 where: short stacking energy: -160.515 Base-Backbone interact. energy: 1.088 local terms energy: -194.702298 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -27.703 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -469.357105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.357105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.357105 (E_RNA) where: Base-Base interactions energy: -300.359 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.303 local terms energy: -168.695084 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -42.697 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -358.618472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.618472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.618472 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -111.933 Base-Backbone interact. energy: 0.884 local terms energy: -138.290101 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -293.037725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.037725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.037725 (E_RNA) where: Base-Base interactions energy: -169.213 where: short stacking energy: -95.881 Base-Backbone interact. energy: -2.276 local terms energy: -121.549303 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -183.489707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.489707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.489707 (E_RNA) where: Base-Base interactions energy: -73.300 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.588 local terms energy: -109.601442 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -688.011172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.011172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.011172 (E_RNA) where: Base-Base interactions energy: -467.877 where: short stacking energy: -205.080 Base-Backbone interact. energy: -0.246 local terms energy: -219.888399 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -649.149107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.149107 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -194.081 Base-Backbone interact. energy: -0.158 local terms energy: -209.895818 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -630.697164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.697164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.697164 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -181.666 Base-Backbone interact. energy: -0.644 local terms energy: -195.273393 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -51.918 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -631.354366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.354366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.354366 (E_RNA) where: Base-Base interactions energy: -444.897 where: short stacking energy: -198.544 Base-Backbone interact. energy: -1.218 local terms energy: -185.239802 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -570.417634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417634 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -187.751 Base-Backbone interact. energy: -0.062 local terms energy: -190.084638 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -57.344 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -491.130927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.130927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.130927 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.251 local terms energy: -149.708255 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -35.016 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -381.376186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.376186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.376186 (E_RNA) where: Base-Base interactions energy: -232.310 where: short stacking energy: -120.668 Base-Backbone interact. energy: -0.272 local terms energy: -148.794591 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -465.991040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.991040 (E_RNA) where: Base-Base interactions energy: -304.679 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.673 local terms energy: -160.639331 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -309.434924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.434924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.434924 (E_RNA) where: Base-Base interactions energy: -168.240 where: short stacking energy: -95.810 Base-Backbone interact. energy: -2.591 local terms energy: -138.604225 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -192.666561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.666561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.666561 (E_RNA) where: Base-Base interactions energy: -82.470 where: short stacking energy: -48.360 Base-Backbone interact. energy: -1.097 local terms energy: -109.099547 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: 0.209 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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -687.179331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.179331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.179331 (E_RNA) where: Base-Base interactions energy: -476.875 where: short stacking energy: -206.395 Base-Backbone interact. energy: -0.040 local terms energy: -210.264411 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -674.995514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.995514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.995514 (E_RNA) where: Base-Base interactions energy: -457.349 where: short stacking energy: -195.817 Base-Backbone interact. energy: 1.768 local terms energy: -219.413764 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -641.360416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.360416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.360416 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -178.707 Base-Backbone interact. energy: -1.441 local terms energy: -197.581379 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -624.791293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.791293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.791293 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -186.966 Base-Backbone interact. energy: -2.564 local terms energy: -192.431916 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -569.225260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225260 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -183.694 Base-Backbone interact. energy: -0.716 local terms energy: -188.058186 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -500.976954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.976954 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.444 local terms energy: -155.225798 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -388.893645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.893645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.893645 (E_RNA) where: Base-Base interactions energy: -255.854 where: short stacking energy: -105.826 Base-Backbone interact. energy: 3.767 local terms energy: -136.806541 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -395.478470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.478470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.478470 (E_RNA) where: Base-Base interactions energy: -261.999 where: short stacking energy: -118.403 Base-Backbone interact. energy: -1.383 local terms energy: -132.097065 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -451.866259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.866259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.866259 (E_RNA) where: Base-Base interactions energy: -302.493 where: short stacking energy: -148.853 Base-Backbone interact. energy: 0.607 local terms energy: -149.980545 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -17.184 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -187.001217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.001217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.001217 (E_RNA) where: Base-Base interactions energy: -64.771 where: short stacking energy: -55.716 Base-Backbone interact. energy: 1.424 local terms energy: -123.653822 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: 6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -698.945698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.945698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.945698 (E_RNA) where: Base-Base interactions energy: -477.543 where: short stacking energy: -212.393 Base-Backbone interact. energy: -0.165 local terms energy: -221.238021 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -661.359294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.359294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.359294 (E_RNA) where: Base-Base interactions energy: -446.519 where: short stacking energy: -208.921 Base-Backbone interact. energy: -0.662 local terms energy: -214.178455 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -62.622 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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -634.474893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.474893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.474893 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -175.412 Base-Backbone interact. energy: 1.230 local terms energy: -193.962218 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -614.395283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.395283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.395283 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -181.202 Base-Backbone interact. energy: -0.111 local terms energy: -203.840829 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -54.784 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -534.335941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.335941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.335941 (E_RNA) where: Base-Base interactions energy: -343.261 where: short stacking energy: -171.470 Base-Backbone interact. energy: 0.302 local terms energy: -191.377423 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -501.510463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.510463 (E_RNA) where: Base-Base interactions energy: -332.234 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.432 local terms energy: -168.844745 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -408.174794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.174794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.174794 (E_RNA) where: Base-Base interactions energy: -261.680 where: short stacking energy: -119.861 Base-Backbone interact. energy: 1.775 local terms energy: -148.269308 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -23.473 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: 172 Temperature: 1.250000 Total energy: -346.889903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.889903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.889903 (E_RNA) where: Base-Base interactions energy: -205.219 where: short stacking energy: -110.163 Base-Backbone interact. energy: -0.674 local terms energy: -140.996493 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -382.393347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.393347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.393347 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -111.337 Base-Backbone interact. energy: -0.442 local terms energy: -152.108892 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -188.467952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.467952 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -51.358 Base-Backbone interact. energy: -0.607 local terms energy: -117.397952 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: 2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -678.763549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.763549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.763549 (E_RNA) where: Base-Base interactions energy: -463.337 where: short stacking energy: -205.728 Base-Backbone interact. energy: 0.329 local terms energy: -215.755757 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -658.862561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.862561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.862561 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -194.713 Base-Backbone interact. energy: 0.391 local terms energy: -214.371974 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -63.419 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -636.170104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.170104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.170104 (E_RNA) where: Base-Base interactions energy: -436.837 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.096 local terms energy: -199.237894 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -630.525503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.525503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.525503 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -179.874 Base-Backbone interact. energy: -0.299 local terms energy: -194.143348 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -529.112900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.112900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112900 (E_RNA) where: Base-Base interactions energy: -339.615 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.449 local terms energy: -189.048998 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -504.763599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763599 (E_RNA) where: Base-Base interactions energy: -339.276 where: short stacking energy: -141.190 Base-Backbone interact. energy: 0.286 local terms energy: -165.773898 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -424.801281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.801281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.801281 (E_RNA) where: Base-Base interactions energy: -287.593 where: short stacking energy: -124.986 Base-Backbone interact. energy: 0.136 local terms energy: -137.343619 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -403.545722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.545722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.545722 (E_RNA) where: Base-Base interactions energy: -265.464 where: short stacking energy: -124.378 Base-Backbone interact. energy: 0.476 local terms energy: -138.558509 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -362.058970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.058970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.058970 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -93.884 Base-Backbone interact. energy: -0.475 local terms energy: -146.797036 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -16.456 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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -176.544656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.544656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.544656 (E_RNA) where: Base-Base interactions energy: -56.167 where: short stacking energy: -55.980 Base-Backbone interact. energy: 0.414 local terms energy: -120.792006 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -5.408 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -689.358353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.358353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.358353 (E_RNA) where: Base-Base interactions energy: -460.459 where: short stacking energy: -210.128 Base-Backbone interact. energy: -0.091 local terms energy: -228.807681 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -69.314 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: 174 Temperature: 0.950000 Total energy: -649.529691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.529691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.529691 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -189.770 Base-Backbone interact. energy: -0.381 local terms energy: -209.990688 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -58.190 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: 174 Temperature: 1.000000 Total energy: -654.494879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.494879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.494879 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -186.945 Base-Backbone interact. energy: -1.514 local terms energy: -209.818231 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -633.163441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.163441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.163441 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -183.155 Base-Backbone interact. energy: -1.108 local terms energy: -196.683173 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -549.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632073 (E_RNA) where: Base-Base interactions energy: -364.119 where: short stacking energy: -168.232 Base-Backbone interact. energy: 0.195 local terms energy: -185.708618 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -49.430 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: 174 Temperature: 1.150000 Total energy: -501.214710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.214710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.214710 (E_RNA) where: Base-Base interactions energy: -333.180 where: short stacking energy: -144.327 Base-Backbone interact. energy: -1.661 local terms energy: -166.373108 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -390.650940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.650940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.650940 (E_RNA) where: Base-Base interactions energy: -233.941 where: short stacking energy: -101.438 Base-Backbone interact. energy: -1.967 local terms energy: -154.743636 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -443.618181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.618181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.618181 (E_RNA) where: Base-Base interactions energy: -275.058 where: short stacking energy: -128.245 Base-Backbone interact. energy: 0.143 local terms energy: -168.703358 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -33.035 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: 174 Temperature: 1.300000 Total energy: -356.684548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.684548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.684548 (E_RNA) where: Base-Base interactions energy: -233.820 where: short stacking energy: -103.355 Base-Backbone interact. energy: 1.370 local terms energy: -124.234834 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -14.613 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -183.164883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.164883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.164883 (E_RNA) where: Base-Base interactions energy: -75.092 where: short stacking energy: -55.673 Base-Backbone interact. energy: -0.526 local terms energy: -107.546812 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -684.085858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.085858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.085858 (E_RNA) where: Base-Base interactions energy: -462.659 where: short stacking energy: -212.312 Base-Backbone interact. energy: -0.578 local terms energy: -220.848741 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -70.268 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -657.298705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.298705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.298705 (E_RNA) where: Base-Base interactions energy: -462.850 where: short stacking energy: -212.091 Base-Backbone interact. energy: -1.101 local terms energy: -193.347426 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -24.037 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -633.732378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.732378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.732378 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -194.920 Base-Backbone interact. energy: -0.386 local terms energy: -195.936516 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -644.106808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.106808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.106808 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -191.922 Base-Backbone interact. energy: -1.219 local terms energy: -192.456343 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -54.716 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -565.019423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.019423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019423 (E_RNA) where: Base-Base interactions energy: -377.834 where: short stacking energy: -166.913 Base-Backbone interact. energy: -1.378 local terms energy: -185.807272 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -504.628213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.628213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.628213 (E_RNA) where: Base-Base interactions energy: -339.550 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.796 local terms energy: -164.282656 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -30.046 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -394.458326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.458326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.458326 (E_RNA) where: Base-Base interactions energy: -258.488 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.721 local terms energy: -135.249647 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -457.271012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.271012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.271012 (E_RNA) where: Base-Base interactions energy: -305.995 where: short stacking energy: -136.892 Base-Backbone interact. energy: 1.385 local terms energy: -152.660246 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -29.222 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: 175 Temperature: 1.300000 Total energy: -370.273258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.273258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.273258 (E_RNA) where: Base-Base interactions energy: -228.427 where: short stacking energy: -80.983 Base-Backbone interact. energy: -0.918 local terms energy: -140.928457 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -17.493 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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -189.848691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.848691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.848691 (E_RNA) where: Base-Base interactions energy: -65.973 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.846 local terms energy: -123.030517 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: 2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -690.423468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.423468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.423468 (E_RNA) where: Base-Base interactions energy: -474.937 where: short stacking energy: -207.385 Base-Backbone interact. energy: -0.004 local terms energy: -215.482904 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -651.244832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.244832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.244832 (E_RNA) where: Base-Base interactions energy: -450.080 where: short stacking energy: -191.611 Base-Backbone interact. energy: 0.824 local terms energy: -201.988336 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -638.148509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.148509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.148509 (E_RNA) where: Base-Base interactions energy: -454.622 where: short stacking energy: -184.455 Base-Backbone interact. energy: 0.876 local terms energy: -184.402397 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -605.462374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.462374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462374 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -180.192 Base-Backbone interact. energy: -1.180 local terms energy: -198.410785 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -58.067 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -552.952101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.952101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952101 (E_RNA) where: Base-Base interactions energy: -372.680 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.079 local terms energy: -180.192766 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -486.312306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.312306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.312306 (E_RNA) where: Base-Base interactions energy: -332.490 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.135 local terms energy: -153.686579 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -477.324184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.324184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.324184 (E_RNA) where: Base-Base interactions energy: -331.364 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.412 local terms energy: -145.548961 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -35.954 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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -377.248176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.248176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.248176 (E_RNA) where: Base-Base interactions energy: -235.468 where: short stacking energy: -103.453 Base-Backbone interact. energy: 0.331 local terms energy: -142.111714 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -353.261461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.261461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.261461 (E_RNA) where: Base-Base interactions energy: -216.351 where: short stacking energy: -105.404 Base-Backbone interact. energy: -1.579 local terms energy: -135.331118 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -209.169184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.169184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.169184 (E_RNA) where: Base-Base interactions energy: -75.993 where: short stacking energy: -71.211 Base-Backbone interact. energy: -0.570 local terms energy: -132.606288 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -690.987120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.987120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.987120 (E_RNA) where: Base-Base interactions energy: -468.828 where: short stacking energy: -212.935 Base-Backbone interact. energy: -2.724 local terms energy: -219.435074 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -642.810848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.810848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.810848 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -180.310 Base-Backbone interact. energy: -0.600 local terms energy: -207.879775 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -630.758469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.758469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.758469 (E_RNA) where: Base-Base interactions energy: -439.762 where: short stacking energy: -184.611 Base-Backbone interact. energy: -0.429 local terms energy: -190.567420 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -523.997290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997290 (E_RNA) where: Base-Base interactions energy: -341.075 where: short stacking energy: -161.773 Base-Backbone interact. energy: 0.667 local terms energy: -183.588960 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -44.649 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -601.146297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.146297 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -164.070 Base-Backbone interact. energy: 0.059 local terms energy: -194.815695 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -49.154 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -510.015188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.015188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.015188 (E_RNA) where: Base-Base interactions energy: -346.159 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.706 local terms energy: -163.150012 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -469.589011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.589011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.589011 (E_RNA) where: Base-Base interactions energy: -296.702 where: short stacking energy: -135.806 Base-Backbone interact. energy: -1.302 local terms energy: -171.584290 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -383.644262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.644262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.644262 (E_RNA) where: Base-Base interactions energy: -235.226 where: short stacking energy: -108.529 Base-Backbone interact. energy: -0.358 local terms energy: -148.060869 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -370.061797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.061797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.061797 (E_RNA) where: Base-Base interactions energy: -224.923 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.588 local terms energy: -144.551024 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -181.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.717858 (E_RNA) where: Base-Base interactions energy: -67.673 where: short stacking energy: -60.596 Base-Backbone interact. energy: 2.935 local terms energy: -116.979667 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -22.403 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -693.863087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.863087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.863087 (E_RNA) where: Base-Base interactions energy: -469.017 where: short stacking energy: -198.576 Base-Backbone interact. energy: -0.247 local terms energy: -224.599687 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -60.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -662.169309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.169309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.169309 (E_RNA) where: Base-Base interactions energy: -456.064 where: short stacking energy: -199.148 Base-Backbone interact. energy: 2.673 local terms energy: -208.778331 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -629.292269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.292269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.292269 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -193.314 Base-Backbone interact. energy: -1.502 local terms energy: -185.190399 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -27.710 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -565.548241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.548241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.548241 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -176.390 Base-Backbone interact. energy: -0.693 local terms energy: -202.204393 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -53.243 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -599.596669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596669 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -179.212 Base-Backbone interact. energy: 1.337 local terms energy: -187.456138 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.924 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -497.504654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.504654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.504654 (E_RNA) where: Base-Base interactions energy: -337.820 where: short stacking energy: -146.530 Base-Backbone interact. energy: -1.350 local terms energy: -158.334377 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -455.605533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.605533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.605533 (E_RNA) where: Base-Base interactions energy: -304.589 where: short stacking energy: -127.274 Base-Backbone interact. energy: 0.338 local terms energy: -151.354316 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -365.319136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.319136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.319136 (E_RNA) where: Base-Base interactions energy: -221.784 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.411 local terms energy: -143.124055 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -195.929213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.929213 (E_RNA) where: Base-Base interactions energy: -76.428 where: short stacking energy: -59.308 Base-Backbone interact. energy: 1.435 local terms energy: -120.935997 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: 0.209 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -315.986527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.986527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.986527 (E_RNA) where: Base-Base interactions energy: -196.588 where: short stacking energy: -83.802 Base-Backbone interact. energy: -1.252 local terms energy: -118.146289 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -668.444354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.444354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.444354 (E_RNA) where: Base-Base interactions energy: -458.698 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.518 local terms energy: -209.228523 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -649.297676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.297676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.297676 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -202.098 Base-Backbone interact. energy: -1.243 local terms energy: -209.263657 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -627.153099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.153099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.153099 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -195.255 Base-Backbone interact. energy: 0.672 local terms energy: -193.572377 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -55.530 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -623.644374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.644374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.644374 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -179.805 Base-Backbone interact. energy: -0.350 local terms energy: -187.715129 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -578.300023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.300023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300023 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -185.447 Base-Backbone interact. energy: -0.481 local terms energy: -190.165523 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -460.959041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.959041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.959041 (E_RNA) where: Base-Base interactions energy: -308.803 where: short stacking energy: -126.021 Base-Backbone interact. energy: -1.079 local terms energy: -151.076837 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -446.566276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.566276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.566276 (E_RNA) where: Base-Base interactions energy: -290.474 where: short stacking energy: -136.111 Base-Backbone interact. energy: -1.089 local terms energy: -155.003479 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -422.067461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.067461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.067461 (E_RNA) where: Base-Base interactions energy: -273.868 where: short stacking energy: -122.286 Base-Backbone interact. energy: -1.173 local terms energy: -147.026196 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -179.287779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.287779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.287779 (E_RNA) where: Base-Base interactions energy: -78.921 where: short stacking energy: -69.335 Base-Backbone interact. energy: -0.460 local terms energy: -99.907075 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -5.096 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -333.408786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.408786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.408786 (E_RNA) where: Base-Base interactions energy: -202.039 where: short stacking energy: -93.145 Base-Backbone interact. energy: -1.401 local terms energy: -129.968975 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -665.729985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.729985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.729985 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -188.651 Base-Backbone interact. energy: -1.573 local terms energy: -217.847402 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -58.535 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -644.170801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.170801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.170801 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -192.125 Base-Backbone interact. energy: -0.276 local terms energy: -210.490950 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -59.974 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -617.512456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.512456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.512456 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.978 local terms energy: -199.411848 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -58.136 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -598.922022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922022 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -189.029 Base-Backbone interact. energy: -0.630 local terms energy: -176.092728 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -573.951929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951929 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -189.960 Base-Backbone interact. energy: -0.238 local terms energy: -193.654507 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -58.561 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -490.795178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.795178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.795178 (E_RNA) where: Base-Base interactions energy: -328.936 where: short stacking energy: -140.491 Base-Backbone interact. energy: 0.595 local terms energy: -162.453560 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -36.192 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: 180 Temperature: 1.200000 Total energy: -428.555672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.555672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.555672 (E_RNA) where: Base-Base interactions energy: -281.345 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.837 local terms energy: -146.373358 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -425.881605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.881605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.881605 (E_RNA) where: Base-Base interactions energy: -258.206 where: short stacking energy: -110.692 Base-Backbone interact. energy: 2.707 local terms energy: -170.383065 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -30.087 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -321.611750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.611750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.611750 (E_RNA) where: Base-Base interactions energy: -184.487 where: short stacking energy: -84.596 Base-Backbone interact. energy: -0.810 local terms energy: -136.314670 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -192.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.764515 (E_RNA) where: Base-Base interactions energy: -84.627 where: short stacking energy: -53.710 Base-Backbone interact. energy: 0.894 local terms energy: -109.031703 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: 7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -661.402696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.402696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.402696 (E_RNA) where: Base-Base interactions energy: -458.237 where: short stacking energy: -197.929 Base-Backbone interact. energy: 1.160 local terms energy: -204.325867 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -57.039 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -672.899144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.899144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.899144 (E_RNA) where: Base-Base interactions energy: -463.114 where: short stacking energy: -208.173 Base-Backbone interact. energy: -0.454 local terms energy: -209.331654 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -608.720286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720286 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -180.002 Base-Backbone interact. energy: 0.539 local terms energy: -192.553324 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -626.079077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.079077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.079077 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.087 local terms energy: -209.643762 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -533.816589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.816589 (E_RNA) where: Base-Base interactions energy: -352.684 where: short stacking energy: -143.807 Base-Backbone interact. energy: 0.001 local terms energy: -181.133265 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -36.837 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -491.573652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.573652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.573652 (E_RNA) where: Base-Base interactions energy: -314.736 where: short stacking energy: -146.963 Base-Backbone interact. energy: 0.259 local terms energy: -177.096886 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -449.013173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.013173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.013173 (E_RNA) where: Base-Base interactions energy: -279.142 where: short stacking energy: -123.228 Base-Backbone interact. energy: -1.491 local terms energy: -168.379943 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -433.678387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.678387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.678387 (E_RNA) where: Base-Base interactions energy: -270.776 where: short stacking energy: -118.980 Base-Backbone interact. energy: 1.626 local terms energy: -164.528450 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -362.226090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.226090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.226090 (E_RNA) where: Base-Base interactions energy: -223.372 where: short stacking energy: -111.500 Base-Backbone interact. energy: -2.010 local terms energy: -136.844283 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -24.472 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -185.149325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.149325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.149325 (E_RNA) where: Base-Base interactions energy: -70.011 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.900 local terms energy: -114.239119 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: 3.811 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -668.432013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.432013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.432013 (E_RNA) where: Base-Base interactions energy: -455.568 where: short stacking energy: -213.803 Base-Backbone interact. energy: -0.007 local terms energy: -212.857077 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -662.992916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.992916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.992916 (E_RNA) where: Base-Base interactions energy: -452.011 where: short stacking energy: -192.750 Base-Backbone interact. energy: -0.735 local terms energy: -210.246497 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -60.425 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: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -662.323542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.323542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.323542 (E_RNA) where: Base-Base interactions energy: -460.528 where: short stacking energy: -196.350 Base-Backbone interact. energy: -3.299 local terms energy: -198.497309 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -60.039 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -625.247044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.247044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.247044 (E_RNA) where: Base-Base interactions energy: -434.356 where: short stacking energy: -178.371 Base-Backbone interact. energy: -0.846 local terms energy: -190.044854 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -537.681041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.681041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681041 (E_RNA) where: Base-Base interactions energy: -343.564 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.369 local terms energy: -193.747698 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -492.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.419189 (E_RNA) where: Base-Base interactions energy: -342.529 where: short stacking energy: -144.287 Base-Backbone interact. energy: 0.381 local terms energy: -150.271307 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -438.230252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.230252 (E_RNA) where: Base-Base interactions energy: -276.169 where: short stacking energy: -116.162 Base-Backbone interact. energy: 1.247 local terms energy: -163.308944 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -455.475981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.475981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.475981 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.663 local terms energy: -163.890839 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -342.643327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.643327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643327 (E_RNA) where: Base-Base interactions energy: -210.298 where: short stacking energy: -111.075 Base-Backbone interact. energy: 0.659 local terms energy: -133.004198 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -177.989754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.989754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.989754 (E_RNA) where: Base-Base interactions energy: -69.236 where: short stacking energy: -44.057 Base-Backbone interact. energy: -1.559 local terms energy: -107.195151 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: 6.372 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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -662.652321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.652321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.652321 (E_RNA) where: Base-Base interactions energy: -449.707 where: short stacking energy: -203.174 Base-Backbone interact. energy: -1.136 local terms energy: -211.808554 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -62.503 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -656.564885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.564885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.564885 (E_RNA) where: Base-Base interactions energy: -444.829 where: short stacking energy: -185.349 Base-Backbone interact. energy: -1.344 local terms energy: -210.391192 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -637.022297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.022297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.022297 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -197.370 Base-Backbone interact. energy: -0.530 local terms energy: -198.472528 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -623.621351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.621351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.621351 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -177.992 Base-Backbone interact. energy: 0.714 local terms energy: -198.367224 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -60.758 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -536.117141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.117141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.117141 (E_RNA) where: Base-Base interactions energy: -350.614 where: short stacking energy: -162.387 Base-Backbone interact. energy: 0.223 local terms energy: -185.725906 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -451.062925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.062925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.062925 (E_RNA) where: Base-Base interactions energy: -276.008 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.266 local terms energy: -174.789235 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -470.186602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.186602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.186602 (E_RNA) where: Base-Base interactions energy: -302.982 where: short stacking energy: -141.522 Base-Backbone interact. energy: -2.023 local terms energy: -165.182041 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -31.048 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: 183 Temperature: 1.250000 Total energy: -454.602141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.602141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.602141 (E_RNA) where: Base-Base interactions energy: -318.803 where: short stacking energy: -124.193 Base-Backbone interact. energy: 0.759 local terms energy: -136.557798 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -343.897268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.897268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.897268 (E_RNA) where: Base-Base interactions energy: -217.167 where: short stacking energy: -101.820 Base-Backbone interact. energy: 3.121 local terms energy: -129.851496 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -181.463355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.463355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.463355 (E_RNA) where: Base-Base interactions energy: -72.300 where: short stacking energy: -55.377 Base-Backbone interact. energy: 0.302 local terms energy: -109.465606 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: 5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -670.588310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.588310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.588310 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -201.503 Base-Backbone interact. energy: -0.290 local terms energy: -224.137384 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -64.377 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: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -667.233529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.233529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.233529 (E_RNA) where: Base-Base interactions energy: -456.187 where: short stacking energy: -188.765 Base-Backbone interact. energy: -0.607 local terms energy: -210.439634 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -628.085779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.085779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.085779 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -178.874 Base-Backbone interact. energy: 1.502 local terms energy: -197.089103 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -53.092 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -610.348374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.348374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.348374 (E_RNA) where: Base-Base interactions energy: -426.147 where: short stacking energy: -165.510 Base-Backbone interact. energy: -1.205 local terms energy: -182.997030 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -545.980379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980379 (E_RNA) where: Base-Base interactions energy: -366.766 where: short stacking energy: -182.157 Base-Backbone interact. energy: -1.709 local terms energy: -177.505303 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -431.563648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.563648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.563648 (E_RNA) where: Base-Base interactions energy: -273.755 where: short stacking energy: -113.218 Base-Backbone interact. energy: -0.653 local terms energy: -157.155757 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -13.293 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -472.067947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.067947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.067947 (E_RNA) where: Base-Base interactions energy: -304.887 where: short stacking energy: -138.737 Base-Backbone interact. energy: -1.756 local terms energy: -165.424934 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -475.448744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.448744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.448744 (E_RNA) where: Base-Base interactions energy: -330.935 where: short stacking energy: -126.834 Base-Backbone interact. energy: 0.649 local terms energy: -145.162341 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -328.183006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.183006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.183006 (E_RNA) where: Base-Base interactions energy: -197.679 where: short stacking energy: -87.989 Base-Backbone interact. energy: -0.661 local terms energy: -129.843431 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -2.841 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -163.974834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.974834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.974834 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.818 local terms energy: -113.770489 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: 5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -674.884951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.884951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.884951 (E_RNA) where: Base-Base interactions energy: -452.678 where: short stacking energy: -203.739 Base-Backbone interact. energy: -0.902 local terms energy: -221.304580 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -36.694 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -646.895035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.895035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.895035 (E_RNA) where: Base-Base interactions energy: -447.133 where: short stacking energy: -187.718 Base-Backbone interact. energy: 0.283 local terms energy: -200.045118 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -652.250613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.250613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.250613 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -194.268 Base-Backbone interact. energy: -0.348 local terms energy: -212.714961 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -29.480 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -616.257272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.257272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257272 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -182.569 Base-Backbone interact. energy: -0.762 local terms energy: -188.903691 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.314 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -536.333044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.333044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.333044 (E_RNA) where: Base-Base interactions energy: -331.586 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.436 local terms energy: -204.311391 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -45.404 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -502.453860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.453860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453860 (E_RNA) where: Base-Base interactions energy: -340.703 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.089 local terms energy: -161.661591 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -427.045069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.045069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.045069 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -117.417 Base-Backbone interact. energy: -1.454 local terms energy: -155.458948 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -502.833629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.833629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833629 (E_RNA) where: Base-Base interactions energy: -322.753 where: short stacking energy: -149.208 Base-Backbone interact. energy: 0.413 local terms energy: -180.492939 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -288.718555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.718555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.718555 (E_RNA) where: Base-Base interactions energy: -151.620 where: short stacking energy: -75.652 Base-Backbone interact. energy: -0.874 local terms energy: -136.225364 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -18.591 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -220.571624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.571624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.571624 (E_RNA) where: Base-Base interactions energy: -80.793 where: short stacking energy: -61.788 Base-Backbone interact. energy: -0.937 local terms energy: -138.841411 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -668.585045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.585045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.585045 (E_RNA) where: Base-Base interactions energy: -454.328 where: short stacking energy: -199.292 Base-Backbone interact. energy: -0.412 local terms energy: -213.845143 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -627.150413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.150413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.150413 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -191.648 Base-Backbone interact. energy: -1.363 local terms energy: -203.201301 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -650.585416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.585416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.585416 (E_RNA) where: Base-Base interactions energy: -447.260 where: short stacking energy: -202.050 Base-Backbone interact. energy: 0.435 local terms energy: -203.759886 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -57.066 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -601.071282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071282 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.866 local terms energy: -177.695313 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -525.318368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.318368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318368 (E_RNA) where: Base-Base interactions energy: -337.952 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.717 local terms energy: -186.649422 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -530.605060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.605060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605060 (E_RNA) where: Base-Base interactions energy: -359.845 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.149 local terms energy: -170.611378 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -49.276 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: 186 Temperature: 1.200000 Total energy: -462.317991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.317991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.317991 (E_RNA) where: Base-Base interactions energy: -316.187 where: short stacking energy: -132.444 Base-Backbone interact. energy: 3.458 local terms energy: -149.589505 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -459.419863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.419863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.419863 (E_RNA) where: Base-Base interactions energy: -308.504 where: short stacking energy: -129.976 Base-Backbone interact. energy: -1.321 local terms energy: -149.595089 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -27.847 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -279.449164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.449164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.449164 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -76.289 Base-Backbone interact. energy: 3.396 local terms energy: -137.941500 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -181.077899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.077899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.077899 (E_RNA) where: Base-Base interactions energy: -81.657 where: short stacking energy: -56.360 Base-Backbone interact. energy: -1.918 local terms energy: -97.503675 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -669.189793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.189793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.189793 (E_RNA) where: Base-Base interactions energy: -460.193 where: short stacking energy: -196.249 Base-Backbone interact. energy: -0.114 local terms energy: -208.882978 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -661.931583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.931583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.931583 (E_RNA) where: Base-Base interactions energy: -449.104 where: short stacking energy: -186.508 Base-Backbone interact. energy: -0.236 local terms energy: -212.591393 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -623.996007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.996007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.996007 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -174.099 Base-Backbone interact. energy: -2.095 local terms energy: -192.419977 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -45.165 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: 187 Temperature: 1.050000 Total energy: -608.162882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.162882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162882 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -176.377 Base-Backbone interact. energy: -1.679 local terms energy: -188.428034 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -539.981034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.981034 (E_RNA) where: Base-Base interactions energy: -358.708 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.032 local terms energy: -181.240792 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.234 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -479.563081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.563081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.563081 (E_RNA) where: Base-Base interactions energy: -297.625 where: short stacking energy: -150.237 Base-Backbone interact. energy: -1.490 local terms energy: -180.448408 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -491.933042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.933042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.933042 (E_RNA) where: Base-Base interactions energy: -330.701 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.287 local terms energy: -160.944446 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -40.382 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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -478.613376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.613376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613376 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.470 local terms energy: -148.268796 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -288.869594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.869594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.869594 (E_RNA) where: Base-Base interactions energy: -167.958 where: short stacking energy: -89.772 Base-Backbone interact. energy: 1.773 local terms energy: -122.685191 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -186.841658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.841658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.841658 (E_RNA) where: Base-Base interactions energy: -65.253 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.866 local terms energy: -120.722394 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -0.069 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -663.892913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.892913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.892913 (E_RNA) where: Base-Base interactions energy: -468.047 where: short stacking energy: -181.287 Base-Backbone interact. energy: -2.560 local terms energy: -193.285667 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -53.275 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: 188 Temperature: 0.950000 Total energy: -650.908008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.908008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.908008 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -192.087 Base-Backbone interact. energy: -0.368 local terms energy: -203.682570 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -634.942394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.942394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.942394 (E_RNA) where: Base-Base interactions energy: -449.622 where: short stacking energy: -165.232 Base-Backbone interact. energy: -1.353 local terms energy: -183.966832 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -54.115 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -607.737617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.737617 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -181.725 Base-Backbone interact. energy: 1.333 local terms energy: -194.859665 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -538.376518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.376518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.376518 (E_RNA) where: Base-Base interactions energy: -347.766 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.988 local terms energy: -189.622345 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -468.295952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.295952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.295952 (E_RNA) where: Base-Base interactions energy: -299.225 where: short stacking energy: -142.841 Base-Backbone interact. energy: -1.551 local terms energy: -167.519701 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -33.275 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -467.975565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.975565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.975565 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -132.237 Base-Backbone interact. energy: 0.004 local terms energy: -166.902100 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -447.214592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.214592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.214592 (E_RNA) where: Base-Base interactions energy: -294.656 where: short stacking energy: -123.921 Base-Backbone interact. energy: -2.311 local terms energy: -150.248031 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -24.004 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: 188 Temperature: 1.300000 Total energy: -287.302747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.302747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.302747 (E_RNA) where: Base-Base interactions energy: -164.454 where: short stacking energy: -87.910 Base-Backbone interact. energy: -1.535 local terms energy: -121.313820 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -14.575 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -200.746818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.746818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.746818 (E_RNA) where: Base-Base interactions energy: -75.010 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.301 local terms energy: -125.435543 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -5.180 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -665.196680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.196680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.196680 (E_RNA) where: Base-Base interactions energy: -470.782 where: short stacking energy: -182.771 Base-Backbone interact. energy: -1.567 local terms energy: -192.847967 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -58.595 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: 189 Temperature: 0.950000 Total energy: -671.736145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.736145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.736145 (E_RNA) where: Base-Base interactions energy: -461.337 where: short stacking energy: -198.939 Base-Backbone interact. energy: -0.194 local terms energy: -210.205112 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -622.791810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.791810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.791810 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.449 local terms energy: -196.508781 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -565.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615537 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.098 local terms energy: -199.753732 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -579.035644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035644 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -162.778 Base-Backbone interact. energy: -1.516 local terms energy: -167.920129 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -42.730 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -488.992880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.992880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.992880 (E_RNA) where: Base-Base interactions energy: -325.450 where: short stacking energy: -142.616 Base-Backbone interact. energy: -0.018 local terms energy: -163.524798 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -487.617351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.617351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.617351 (E_RNA) where: Base-Base interactions energy: -339.594 where: short stacking energy: -136.380 Base-Backbone interact. energy: 0.931 local terms energy: -148.954284 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -451.463120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.463120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.463120 (E_RNA) where: Base-Base interactions energy: -294.410 where: short stacking energy: -128.314 Base-Backbone interact. energy: 0.792 local terms energy: -157.845515 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -292.726934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.726934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.726934 (E_RNA) where: Base-Base interactions energy: -163.676 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.609 local terms energy: -128.441995 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -179.189946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.189946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.189946 (E_RNA) where: Base-Base interactions energy: -75.052 where: short stacking energy: -56.816 Base-Backbone interact. energy: 1.978 local terms energy: -106.115314 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: 4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -689.538938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.538938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.538938 (E_RNA) where: Base-Base interactions energy: -474.979 where: short stacking energy: -203.056 Base-Backbone interact. energy: -0.233 local terms energy: -214.327115 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -62.095 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -666.276656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.276656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.276656 (E_RNA) where: Base-Base interactions energy: -464.653 where: short stacking energy: -189.240 Base-Backbone interact. energy: -1.072 local terms energy: -200.551196 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -611.408408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408408 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -185.415 Base-Backbone interact. energy: -0.193 local terms energy: -182.372306 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.130 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -553.603203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.603203 (E_RNA) where: Base-Base interactions energy: -361.498 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.458 local terms energy: -191.646908 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.415 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -594.164841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164841 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.383 local terms energy: -181.760013 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.334 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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -497.371654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.371654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.371654 (E_RNA) where: Base-Base interactions energy: -321.771 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.213 local terms energy: -175.388329 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -42.495 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -506.999641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.999641 (E_RNA) where: Base-Base interactions energy: -337.113 where: short stacking energy: -147.801 Base-Backbone interact. energy: -0.683 local terms energy: -169.203849 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -450.977753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.977753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.977753 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -132.084 Base-Backbone interact. energy: 0.289 local terms energy: -153.651493 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -322.579592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.579592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.579592 (E_RNA) where: Base-Base interactions energy: -182.491 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.563 local terms energy: -139.525232 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -196.691015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.691015 (E_RNA) where: Base-Base interactions energy: -95.907 where: short stacking energy: -55.455 Base-Backbone interact. energy: -0.320 local terms energy: -100.463189 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -685.814452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.814452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.814452 (E_RNA) where: Base-Base interactions energy: -474.047 where: short stacking energy: -198.701 Base-Backbone interact. energy: -0.420 local terms energy: -211.347093 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -659.043763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.043763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.043763 (E_RNA) where: Base-Base interactions energy: -458.981 where: short stacking energy: -193.035 Base-Backbone interact. energy: -1.257 local terms energy: -198.805391 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -619.374841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.374841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.374841 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -187.498 Base-Backbone interact. energy: -2.123 local terms energy: -187.575622 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -58.073 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -617.781975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.781975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.781975 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -184.226 Base-Backbone interact. energy: -0.527 local terms energy: -187.099715 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -537.944772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.944772 (E_RNA) where: Base-Base interactions energy: -363.288 where: short stacking energy: -175.624 Base-Backbone interact. energy: -0.302 local terms energy: -174.354254 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -531.221268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.221268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.221268 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.332 local terms energy: -174.326301 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -468.331118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.331118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.331118 (E_RNA) where: Base-Base interactions energy: -301.213 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.641 local terms energy: -166.476999 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -434.055433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.055433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.055433 (E_RNA) where: Base-Base interactions energy: -288.757 where: short stacking energy: -124.734 Base-Backbone interact. energy: -1.441 local terms energy: -143.857517 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -318.320339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.320339 (E_RNA) where: Base-Base interactions energy: -179.592 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.421 local terms energy: -138.307251 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -17.838 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -186.892965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.892965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.892965 (E_RNA) where: Base-Base interactions energy: -67.422 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.522 local terms energy: -118.948527 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -689.612878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.612878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.612878 (E_RNA) where: Base-Base interactions energy: -470.800 where: short stacking energy: -219.711 Base-Backbone interact. energy: -0.010 local terms energy: -218.803489 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -34.382 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -659.416623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.416623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.416623 (E_RNA) where: Base-Base interactions energy: -459.173 where: short stacking energy: -186.042 Base-Backbone interact. energy: -1.499 local terms energy: -198.744212 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -620.601033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.601033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.601033 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -189.232 Base-Backbone interact. energy: -1.765 local terms energy: -203.684696 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -597.157910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.157910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.157910 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -172.648 Base-Backbone interact. energy: -1.986 local terms energy: -192.910455 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -536.662534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.662534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662534 (E_RNA) where: Base-Base interactions energy: -366.171 where: short stacking energy: -171.865 Base-Backbone interact. energy: -1.293 local terms energy: -169.198346 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -46.392 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -526.292008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.292008 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.427 local terms energy: -167.257997 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -462.043670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.043670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.043670 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -136.474 Base-Backbone interact. energy: 0.105 local terms energy: -156.906576 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -37.063 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: 192 Temperature: 1.250000 Total energy: -480.316632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.316632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.316632 (E_RNA) where: Base-Base interactions energy: -328.214 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.606 local terms energy: -151.496604 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -35.619 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: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -295.694457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.694457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.694457 (E_RNA) where: Base-Base interactions energy: -174.057 where: short stacking energy: -74.288 Base-Backbone interact. energy: 0.435 local terms energy: -122.072908 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -175.582422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.582422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.582422 (E_RNA) where: Base-Base interactions energy: -65.515 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.456 local terms energy: -109.611595 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: 5.696 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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -681.441923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.441923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.441923 (E_RNA) where: Base-Base interactions energy: -457.980 where: short stacking energy: -210.394 Base-Backbone interact. energy: -0.075 local terms energy: -223.386373 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -650.988722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.988722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.988722 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -185.294 Base-Backbone interact. energy: -1.411 local terms energy: -207.698460 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -623.109240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.109240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.109240 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -189.443 Base-Backbone interact. energy: 0.153 local terms energy: -191.390282 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -553.718800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.718800 (E_RNA) where: Base-Base interactions energy: -361.314 where: short stacking energy: -166.846 Base-Backbone interact. energy: 2.517 local terms energy: -194.922291 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -572.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486685 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.366 local terms energy: -182.592087 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -471.961522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.961522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.961522 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -133.390 Base-Backbone interact. energy: 0.750 local terms energy: -176.103330 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -524.873764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.873764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.873764 (E_RNA) where: Base-Base interactions energy: -337.893 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.092 local terms energy: -186.888936 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -469.373493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.373493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.373493 (E_RNA) where: Base-Base interactions energy: -318.897 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.338 local terms energy: -150.139290 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -277.954975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.954975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.954975 (E_RNA) where: Base-Base interactions energy: -154.490 where: short stacking energy: -85.131 Base-Backbone interact. energy: 1.473 local terms energy: -124.938547 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -7.605 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -165.738208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.738208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.738208 (E_RNA) where: Base-Base interactions energy: -55.347 where: short stacking energy: -52.680 Base-Backbone interact. energy: -0.759 local terms energy: -109.632486 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -4.006 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: 194 Temperature: 0.900000 Total energy: -687.006786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.006786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.006786 (E_RNA) where: Base-Base interactions energy: -468.200 where: short stacking energy: -209.839 Base-Backbone interact. energy: -0.155 local terms energy: -218.651527 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -30.773 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -656.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.020576 (E_RNA) where: Base-Base interactions energy: -458.330 where: short stacking energy: -192.051 Base-Backbone interact. energy: -0.392 local terms energy: -197.298390 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -633.857685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.857685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.857685 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -183.753 Base-Backbone interact. energy: -2.353 local terms energy: -199.991513 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -55.470 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -562.537480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537480 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.256 local terms energy: -195.252953 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -587.624431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.624431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624431 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -158.607 Base-Backbone interact. energy: -1.335 local terms energy: -183.485951 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -476.316187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.316187 (E_RNA) where: Base-Base interactions energy: -303.860 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.315 local terms energy: -172.141676 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -498.216825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.216825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.216825 (E_RNA) where: Base-Base interactions energy: -332.842 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.523 local terms energy: -164.852079 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -38.521 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: 194 Temperature: 1.250000 Total energy: -441.309635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.309635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.309635 (E_RNA) where: Base-Base interactions energy: -285.385 where: short stacking energy: -125.175 Base-Backbone interact. energy: -1.318 local terms energy: -154.606289 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -289.975690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.975690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.975690 (E_RNA) where: Base-Base interactions energy: -155.903 where: short stacking energy: -86.332 Base-Backbone interact. energy: -0.759 local terms energy: -133.313819 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -164.988692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.988692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.988692 (E_RNA) where: Base-Base interactions energy: -59.384 where: short stacking energy: -52.635 Base-Backbone interact. energy: -0.272 local terms energy: -105.332945 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: 8.280 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: 195 Temperature: 0.900000 Total energy: -685.004051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.004051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.004051 (E_RNA) where: Base-Base interactions energy: -472.756 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.013 local terms energy: -212.234381 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -67.292 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -658.427427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.427427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.427427 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -189.261 Base-Backbone interact. energy: -0.983 local terms energy: -214.407244 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -630.094978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.094978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.094978 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -192.446 Base-Backbone interact. energy: -1.715 local terms energy: -199.277725 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -58.522 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -604.627164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.627164 (E_RNA) where: Base-Base interactions energy: -413.140 where: short stacking energy: -178.621 Base-Backbone interact. energy: -1.203 local terms energy: -190.284321 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -52.355 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: 195 Temperature: 1.100000 Total energy: -548.086731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086731 (E_RNA) where: Base-Base interactions energy: -379.002 where: short stacking energy: -157.497 Base-Backbone interact. energy: -1.006 local terms energy: -168.079299 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -478.396804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.396804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.396804 (E_RNA) where: Base-Base interactions energy: -296.702 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.187 local terms energy: -181.508626 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -501.266266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.266266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.266266 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.174 local terms energy: -186.299086 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -39.728 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -392.998107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.998107 (E_RNA) where: Base-Base interactions energy: -249.739 where: short stacking energy: -111.621 Base-Backbone interact. energy: -0.603 local terms energy: -142.656886 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -311.298426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.298426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.298426 (E_RNA) where: Base-Base interactions energy: -175.686 where: short stacking energy: -105.179 Base-Backbone interact. energy: 1.826 local terms energy: -137.439205 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -167.341258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.341258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.341258 (E_RNA) where: Base-Base interactions energy: -54.469 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.450 local terms energy: -112.421647 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: 7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -688.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.946011 (E_RNA) where: Base-Base interactions energy: -462.280 where: short stacking energy: -206.400 Base-Backbone interact. energy: -0.015 local terms energy: -226.650758 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -654.677539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.677539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.677539 (E_RNA) where: Base-Base interactions energy: -446.575 where: short stacking energy: -192.681 Base-Backbone interact. energy: -0.746 local terms energy: -207.357206 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -640.797112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.797112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.797112 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -193.204 Base-Backbone interact. energy: -0.732 local terms energy: -204.679527 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -54.311 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -600.549195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549195 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.523 local terms energy: -183.430140 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -544.894073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.894073 (E_RNA) where: Base-Base interactions energy: -355.987 where: short stacking energy: -171.888 Base-Backbone interact. energy: 2.233 local terms energy: -191.140306 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -496.138903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.138903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.138903 (E_RNA) where: Base-Base interactions energy: -316.253 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.051 local terms energy: -179.834798 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -477.042906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.042906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.042906 (E_RNA) where: Base-Base interactions energy: -311.498 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.940 local terms energy: -164.605154 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -414.616266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.616266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.616266 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.508 local terms energy: -158.962413 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -32.533 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: 196 Temperature: 1.300000 Total energy: -305.041728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.041728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.041728 (E_RNA) where: Base-Base interactions energy: -164.104 where: short stacking energy: -87.901 Base-Backbone interact. energy: 1.358 local terms energy: -142.295486 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -169.734471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.734471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.734471 (E_RNA) where: Base-Base interactions energy: -73.082 where: short stacking energy: -58.711 Base-Backbone interact. energy: 1.718 local terms energy: -98.369867 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: 7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -678.193589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.193589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.193589 (E_RNA) where: Base-Base interactions energy: -461.131 where: short stacking energy: -213.169 Base-Backbone interact. energy: -0.018 local terms energy: -217.044433 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -651.360013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.360013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.360013 (E_RNA) where: Base-Base interactions energy: -444.193 where: short stacking energy: -184.374 Base-Backbone interact. energy: -0.629 local terms energy: -206.537776 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -53.989 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: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -642.021983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.021983 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -185.826 Base-Backbone interact. energy: -0.248 local terms energy: -200.719664 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -51.155 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: 197 Temperature: 1.050000 Total energy: -545.264466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.264466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264466 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.085 local terms energy: -191.107508 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.687 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -567.732752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732752 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -157.985 Base-Backbone interact. energy: 0.418 local terms energy: -183.492497 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -484.120532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.120532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.120532 (E_RNA) where: Base-Base interactions energy: -316.750 where: short stacking energy: -145.656 Base-Backbone interact. energy: -1.290 local terms energy: -166.080399 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -30.999 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -484.004520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.004520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.004520 (E_RNA) where: Base-Base interactions energy: -324.613 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.254 local terms energy: -159.137333 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -429.190809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.190809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.190809 (E_RNA) where: Base-Base interactions energy: -283.401 where: short stacking energy: -126.651 Base-Backbone interact. energy: -1.700 local terms energy: -144.089330 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -22.968 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: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -317.080430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.080430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.080430 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -86.258 Base-Backbone interact. energy: 3.806 local terms energy: -134.065157 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -224.646142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.646142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.646142 (E_RNA) where: Base-Base interactions energy: -95.669 where: short stacking energy: -57.829 Base-Backbone interact. energy: -0.906 local terms energy: -128.071637 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -22.243 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -690.691171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.691171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.691171 (E_RNA) where: Base-Base interactions energy: -467.463 where: short stacking energy: -195.582 Base-Backbone interact. energy: -1.052 local terms energy: -222.176395 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -64.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -647.745221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.745221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.745221 (E_RNA) where: Base-Base interactions energy: -446.483 where: short stacking energy: -173.078 Base-Backbone interact. energy: 0.560 local terms energy: -201.822221 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -643.542169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.542169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.542169 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -188.455 Base-Backbone interact. energy: -0.705 local terms energy: -194.893337 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -28.565 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: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -558.986566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986566 (E_RNA) where: Base-Base interactions energy: -369.441 where: short stacking energy: -170.475 Base-Backbone interact. energy: -1.109 local terms energy: -188.436602 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -50.439 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -569.537273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.537273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.537273 (E_RNA) where: Base-Base interactions energy: -394.117 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.082 local terms energy: -175.338957 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -487.785336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.785336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.785336 (E_RNA) where: Base-Base interactions energy: -332.197 where: short stacking energy: -156.759 Base-Backbone interact. energy: 0.655 local terms energy: -156.242781 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -505.977129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.977129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.977129 (E_RNA) where: Base-Base interactions energy: -335.108 where: short stacking energy: -145.074 Base-Backbone interact. energy: 0.571 local terms energy: -171.440228 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -443.042761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.042761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.042761 (E_RNA) where: Base-Base interactions energy: -280.744 where: short stacking energy: -133.398 Base-Backbone interact. energy: 0.033 local terms energy: -162.332148 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -376.178384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.178384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.178384 (E_RNA) where: Base-Base interactions energy: -234.837 where: short stacking energy: -96.542 Base-Backbone interact. energy: -2.367 local terms energy: -138.974473 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -15.473 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -187.776380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.776380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.776380 (E_RNA) where: Base-Base interactions energy: -90.064 where: short stacking energy: -54.852 Base-Backbone interact. energy: -0.932 local terms energy: -96.780592 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: 0.004 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: 199 Temperature: 0.900000 Total energy: -702.266021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.266021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.266021 (E_RNA) where: Base-Base interactions energy: -480.782 where: short stacking energy: -210.246 Base-Backbone interact. energy: -0.213 local terms energy: -221.271269 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -65.179 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: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -662.210945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.210945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.210945 (E_RNA) where: Base-Base interactions energy: -449.792 where: short stacking energy: -189.565 Base-Backbone interact. energy: -0.653 local terms energy: -211.766322 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -635.592112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.592112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.592112 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -190.449 Base-Backbone interact. energy: -0.757 local terms energy: -206.739377 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -590.666073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.666073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.666073 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.472 local terms energy: -188.990995 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -549.700117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.700117 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.852 local terms energy: -191.634421 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -505.291114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.291114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291114 (E_RNA) where: Base-Base interactions energy: -347.309 where: short stacking energy: -135.572 Base-Backbone interact. energy: -2.207 local terms energy: -155.775052 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -29.022 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -456.541232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.541232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.541232 (E_RNA) where: Base-Base interactions energy: -296.271 where: short stacking energy: -145.878 Base-Backbone interact. energy: 0.123 local terms energy: -160.393098 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -416.314806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.314806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.314806 (E_RNA) where: Base-Base interactions energy: -273.918 where: short stacking energy: -113.467 Base-Backbone interact. energy: 3.943 local terms energy: -146.339852 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -344.451909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.451909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.451909 (E_RNA) where: Base-Base interactions energy: -208.739 where: short stacking energy: -98.007 Base-Backbone interact. energy: -0.965 local terms energy: -134.747758 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -18.620 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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -178.161382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.161382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.161382 (E_RNA) where: Base-Base interactions energy: -48.260 where: short stacking energy: -45.899 Base-Backbone interact. energy: 0.291 local terms energy: -130.192779 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -4.549 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -702.414968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.414968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.414968 (E_RNA) where: Base-Base interactions energy: -491.322 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.042 local terms energy: -211.050931 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -643.699528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.699528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.699528 (E_RNA) where: Base-Base interactions energy: -451.776 where: short stacking energy: -189.608 Base-Backbone interact. energy: 1.726 local terms energy: -193.649920 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -637.694259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.694259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.694259 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -192.430 Base-Backbone interact. energy: 0.921 local terms energy: -204.199383 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -576.097502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097502 (E_RNA) where: Base-Base interactions energy: -392.967 where: short stacking energy: -159.981 Base-Backbone interact. energy: -1.042 local terms energy: -182.088529 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -518.911045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.911045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.911045 (E_RNA) where: Base-Base interactions energy: -346.650 where: short stacking energy: -141.202 Base-Backbone interact. energy: 0.118 local terms energy: -172.379195 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -519.951649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951649 (E_RNA) where: Base-Base interactions energy: -347.659 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.665 local terms energy: -171.627831 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -416.935045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.935045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.935045 (E_RNA) where: Base-Base interactions energy: -274.302 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.713 local terms energy: -141.919341 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -20.727 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -434.359582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.359582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.359582 (E_RNA) where: Base-Base interactions energy: -281.964 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.857 local terms energy: -151.539176 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -352.850313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.850313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.850313 (E_RNA) where: Base-Base interactions energy: -226.226 where: short stacking energy: -104.771 Base-Backbone interact. energy: 0.033 local terms energy: -126.656997 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -231.977230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.977230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.977230 (E_RNA) where: Base-Base interactions energy: -107.917 where: short stacking energy: -62.611 Base-Backbone interact. energy: 0.513 local terms energy: -124.573114 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -714.155260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.155260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.155260 (E_RNA) where: Base-Base interactions energy: -509.548 where: short stacking energy: -211.155 Base-Backbone interact. energy: 0.910 local terms energy: -205.516427 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -661.432310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.432310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.432310 (E_RNA) where: Base-Base interactions energy: -457.946 where: short stacking energy: -201.487 Base-Backbone interact. energy: -2.052 local terms energy: -201.434911 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -61.849 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -650.479880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.479880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.479880 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -184.887 Base-Backbone interact. energy: -0.219 local terms energy: -211.954967 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -585.328524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.328524 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.856 local terms energy: -179.496152 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -525.605409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.605409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605409 (E_RNA) where: Base-Base interactions energy: -352.262 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.966 local terms energy: -172.377408 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -513.179478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.179478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.179478 (E_RNA) where: Base-Base interactions energy: -336.827 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.918 local terms energy: -175.434035 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -453.655075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.655075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.655075 (E_RNA) where: Base-Base interactions energy: -299.482 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.776 local terms energy: -153.397162 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -417.268704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.268704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.268704 (E_RNA) where: Base-Base interactions energy: -265.258 where: short stacking energy: -115.996 Base-Backbone interact. energy: 0.381 local terms energy: -152.392306 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -382.160995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.160995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.160995 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -107.271 Base-Backbone interact. energy: -1.327 local terms energy: -151.727056 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -20.239 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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -202.488472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.488472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.488472 (E_RNA) where: Base-Base interactions energy: -86.424 where: short stacking energy: -58.626 Base-Backbone interact. energy: -0.102 local terms energy: -115.962434 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: 5.672 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: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -711.980847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.980847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.980847 (E_RNA) where: Base-Base interactions energy: -505.289 where: short stacking energy: -200.781 Base-Backbone interact. energy: -0.418 local terms energy: -206.274102 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -648.086254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.086254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.086254 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -185.082 Base-Backbone interact. energy: 0.130 local terms energy: -206.789734 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -49.592 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -638.762863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.762863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.762863 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -183.396 Base-Backbone interact. energy: -2.431 local terms energy: -203.356240 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -576.953995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953995 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.131 local terms energy: -176.521414 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -538.343711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343711 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -154.422 Base-Backbone interact. energy: -1.738 local terms energy: -168.198780 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -35.976 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: 202 Temperature: 1.150000 Total energy: -517.075490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075490 (E_RNA) where: Base-Base interactions energy: -338.496 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.109 local terms energy: -178.470744 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -458.307630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.307630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.307630 (E_RNA) where: Base-Base interactions energy: -304.318 where: short stacking energy: -128.303 Base-Backbone interact. energy: 0.082 local terms energy: -154.071835 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -429.552332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.552332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.552332 (E_RNA) where: Base-Base interactions energy: -277.609 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.086 local terms energy: -151.857434 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -356.813024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.813024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.813024 (E_RNA) where: Base-Base interactions energy: -223.939 where: short stacking energy: -111.056 Base-Backbone interact. energy: 2.186 local terms energy: -135.060361 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -211.248864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.248864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.248864 (E_RNA) where: Base-Base interactions energy: -103.544 where: short stacking energy: -55.949 Base-Backbone interact. energy: 0.781 local terms energy: -108.485683 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: 7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -700.956779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.956779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.956779 (E_RNA) where: Base-Base interactions energy: -492.310 where: short stacking energy: -205.539 Base-Backbone interact. energy: -0.372 local terms energy: -208.275022 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -650.178436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.178436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.178436 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -198.411 Base-Backbone interact. energy: -0.470 local terms energy: -202.703652 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -31.620 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -643.922017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.922017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.922017 (E_RNA) where: Base-Base interactions energy: -454.007 where: short stacking energy: -175.558 Base-Backbone interact. energy: -1.061 local terms energy: -188.853685 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -580.726888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726888 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -146.363 Base-Backbone interact. energy: -1.301 local terms energy: -184.123126 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -562.602953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602953 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.586 local terms energy: -174.930555 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -537.830686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.830686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830686 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.919 local terms energy: -175.713293 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -447.967449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.967449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.967449 (E_RNA) where: Base-Base interactions energy: -295.799 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.639 local terms energy: -151.528880 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -431.618438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.618438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.618438 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -123.691 Base-Backbone interact. energy: -0.377 local terms energy: -153.374727 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -361.566925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.566925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.566925 (E_RNA) where: Base-Base interactions energy: -214.114 where: short stacking energy: -96.088 Base-Backbone interact. energy: 0.384 local terms energy: -147.836876 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -172.320673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.320673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.320673 (E_RNA) where: Base-Base interactions energy: -54.061 where: short stacking energy: -42.213 Base-Backbone interact. energy: -1.101 local terms energy: -117.158394 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -700.038850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.038850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.038850 (E_RNA) where: Base-Base interactions energy: -495.512 where: short stacking energy: -202.439 Base-Backbone interact. energy: -0.219 local terms energy: -204.307482 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -653.996219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.996219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.996219 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -191.061 Base-Backbone interact. energy: 0.671 local terms energy: -212.509095 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -630.119707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.119707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.119707 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -166.822 Base-Backbone interact. energy: -1.566 local terms energy: -182.743771 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -575.273359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273359 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.327 local terms energy: -185.502050 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -46.242 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -566.828185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828185 (E_RNA) where: Base-Base interactions energy: -380.026 where: short stacking energy: -155.241 Base-Backbone interact. energy: 2.408 local terms energy: -189.210087 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -533.635728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.635728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.635728 (E_RNA) where: Base-Base interactions energy: -363.589 where: short stacking energy: -166.106 Base-Backbone interact. energy: 0.317 local terms energy: -170.363196 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -463.782794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.782794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.782794 (E_RNA) where: Base-Base interactions energy: -295.090 where: short stacking energy: -130.866 Base-Backbone interact. energy: 0.623 local terms energy: -169.316354 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -414.648807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.648807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.648807 (E_RNA) where: Base-Base interactions energy: -277.432 where: short stacking energy: -117.584 Base-Backbone interact. energy: 0.958 local terms energy: -138.175696 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -338.216931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.216931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.216931 (E_RNA) where: Base-Base interactions energy: -195.848 where: short stacking energy: -96.552 Base-Backbone interact. energy: -0.323 local terms energy: -142.045618 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -24.913 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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -171.141823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.141823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.141823 (E_RNA) where: Base-Base interactions energy: -66.118 where: short stacking energy: -54.119 Base-Backbone interact. energy: -0.336 local terms energy: -104.688310 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: 6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -715.626163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.626163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.626163 (E_RNA) where: Base-Base interactions energy: -503.251 where: short stacking energy: -212.401 Base-Backbone interact. energy: -0.625 local terms energy: -211.749480 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -653.597297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.597297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.597297 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -191.922 Base-Backbone interact. energy: -0.174 local terms energy: -211.978445 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -625.976730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.976730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.976730 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.587 local terms energy: -203.366115 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -560.871544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871544 (E_RNA) where: Base-Base interactions energy: -388.497 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.088 local terms energy: -172.286580 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -42.368 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -572.017828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017828 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.288 local terms energy: -181.805014 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -542.109262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109262 (E_RNA) where: Base-Base interactions energy: -346.700 where: short stacking energy: -168.394 Base-Backbone interact. energy: 0.424 local terms energy: -195.833240 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -60.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -473.312839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.312839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.312839 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.096 local terms energy: -179.277965 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -43.013 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: 205 Temperature: 1.250000 Total energy: -370.081048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.081048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.081048 (E_RNA) where: Base-Base interactions energy: -229.834 where: short stacking energy: -108.952 Base-Backbone interact. energy: 1.781 local terms energy: -142.027723 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -412.890125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.890125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.890125 (E_RNA) where: Base-Base interactions energy: -274.829 where: short stacking energy: -118.983 Base-Backbone interact. energy: -1.001 local terms energy: -137.060236 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -15.373 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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -177.257923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.257923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257923 (E_RNA) where: Base-Base interactions energy: -62.088 where: short stacking energy: -62.088 Base-Backbone interact. energy: -0.496 local terms energy: -114.674322 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -715.687393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.687393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.687393 (E_RNA) where: Base-Base interactions energy: -495.701 where: short stacking energy: -201.639 Base-Backbone interact. energy: -1.062 local terms energy: -218.924664 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -63.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -660.204432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.204432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.204432 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -201.080 Base-Backbone interact. energy: -0.601 local terms energy: -213.930371 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -29.664 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -620.626431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.626431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.626431 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -179.242 Base-Backbone interact. energy: 0.429 local terms energy: -187.256336 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -21.747 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -570.644661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644661 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -184.804 Base-Backbone interact. energy: -0.492 local terms energy: -170.626098 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -44.140 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -579.225576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225576 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -155.305 Base-Backbone interact. energy: -2.381 local terms energy: -194.046529 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -528.657037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.657037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657037 (E_RNA) where: Base-Base interactions energy: -356.356 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.678 local terms energy: -171.623193 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -454.950801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.950801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.950801 (E_RNA) where: Base-Base interactions energy: -293.182 where: short stacking energy: -121.590 Base-Backbone interact. energy: -1.243 local terms energy: -160.526105 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -356.467462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.467462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.467462 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -108.452 Base-Backbone interact. energy: 1.164 local terms energy: -143.102569 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -424.633153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.633153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633153 (E_RNA) where: Base-Base interactions energy: -279.654 where: short stacking energy: -124.116 Base-Backbone interact. energy: -1.974 local terms energy: -143.005441 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -36.956 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -179.952362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.952362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.952362 (E_RNA) where: Base-Base interactions energy: -69.521 where: short stacking energy: -59.911 Base-Backbone interact. energy: 0.247 local terms energy: -110.678857 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -735.893240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.893240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.893240 (E_RNA) where: Base-Base interactions energy: -514.186 where: short stacking energy: -202.791 Base-Backbone interact. energy: -1.009 local terms energy: -220.698169 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -645.611437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.611437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.611437 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -188.544 Base-Backbone interact. energy: -0.599 local terms energy: -207.789478 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -63.148 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -640.201510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.201510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.201510 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -177.118 Base-Backbone interact. energy: 0.179 local terms energy: -202.354024 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -21.425 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -584.068103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.068103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068103 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -170.156 Base-Backbone interact. energy: -1.059 local terms energy: -176.482749 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -548.835156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.835156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835156 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -158.001 Base-Backbone interact. energy: -1.170 local terms energy: -171.063537 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -514.770274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.770274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770274 (E_RNA) where: Base-Base interactions energy: -338.882 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.370 local terms energy: -175.518343 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -456.184402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.184402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.184402 (E_RNA) where: Base-Base interactions energy: -306.079 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.107 local terms energy: -149.998393 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -454.524742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.524742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.524742 (E_RNA) where: Base-Base interactions energy: -296.765 where: short stacking energy: -129.238 Base-Backbone interact. energy: -1.787 local terms energy: -155.972415 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -356.435624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.435624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.435624 (E_RNA) where: Base-Base interactions energy: -222.345 where: short stacking energy: -99.805 Base-Backbone interact. energy: 1.679 local terms energy: -135.770015 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.057 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -203.275498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.275498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.275498 (E_RNA) where: Base-Base interactions energy: -82.236 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.412 local terms energy: -120.627783 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -706.968921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.968921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.968921 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -205.621 Base-Backbone interact. energy: -0.856 local terms energy: -215.606135 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -30.150 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: 208 Temperature: 0.950000 Total energy: -654.743028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.743028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.743028 (E_RNA) where: Base-Base interactions energy: -448.920 where: short stacking energy: -192.019 Base-Backbone interact. energy: -1.168 local terms energy: -204.655262 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -62.575 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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -636.905146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.905146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.905146 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -172.723 Base-Backbone interact. energy: 1.039 local terms energy: -202.634929 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -50.480 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -581.505949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505949 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -154.216 Base-Backbone interact. energy: 1.067 local terms energy: -198.766111 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -46.202 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: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -524.244626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.244626 (E_RNA) where: Base-Base interactions energy: -342.535 where: short stacking energy: -156.339 Base-Backbone interact. energy: 0.094 local terms energy: -181.803111 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -533.139453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.139453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139453 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -152.760 Base-Backbone interact. energy: 1.554 local terms energy: -174.896242 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -474.812980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.812980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.812980 (E_RNA) where: Base-Base interactions energy: -321.948 where: short stacking energy: -147.231 Base-Backbone interact. energy: -1.555 local terms energy: -151.309503 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -429.029771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.029771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.029771 (E_RNA) where: Base-Base interactions energy: -296.332 where: short stacking energy: -130.640 Base-Backbone interact. energy: -2.167 local terms energy: -130.530654 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -336.949137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.949137 (E_RNA) where: Base-Base interactions energy: -206.385 where: short stacking energy: -107.102 Base-Backbone interact. energy: 0.729 local terms energy: -131.293197 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -16.982 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -222.460611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.460611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.460611 (E_RNA) where: Base-Base interactions energy: -105.651 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.680 local terms energy: -116.129355 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -712.299840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.299840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.299840 (E_RNA) where: Base-Base interactions energy: -498.477 where: short stacking energy: -218.229 Base-Backbone interact. energy: -0.032 local terms energy: -213.790377 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -662.622484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.622484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.622484 (E_RNA) where: Base-Base interactions energy: -458.868 where: short stacking energy: -196.162 Base-Backbone interact. energy: 0.360 local terms energy: -204.114953 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -644.711804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.711804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.711804 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -183.216 Base-Backbone interact. energy: 0.273 local terms energy: -198.067933 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -579.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284588 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -155.045 Base-Backbone interact. energy: 1.955 local terms energy: -174.845006 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -530.881368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.881368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881368 (E_RNA) where: Base-Base interactions energy: -357.445 where: short stacking energy: -157.838 Base-Backbone interact. energy: 1.490 local terms energy: -174.926939 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -510.472909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.472909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.472909 (E_RNA) where: Base-Base interactions energy: -355.077 where: short stacking energy: -135.833 Base-Backbone interact. energy: -1.353 local terms energy: -154.043646 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -481.836936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.836936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.836936 (E_RNA) where: Base-Base interactions energy: -322.064 where: short stacking energy: -141.740 Base-Backbone interact. energy: -1.110 local terms energy: -158.662768 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -457.814777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.814777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.814777 (E_RNA) where: Base-Base interactions energy: -301.416 where: short stacking energy: -127.615 Base-Backbone interact. energy: 1.481 local terms energy: -157.880083 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -33.057 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -334.280978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.280978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.280978 (E_RNA) where: Base-Base interactions energy: -193.892 where: short stacking energy: -87.766 Base-Backbone interact. energy: -2.828 local terms energy: -137.561147 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -14.121 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -214.946953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.946953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.946953 (E_RNA) where: Base-Base interactions energy: -106.994 where: short stacking energy: -65.958 Base-Backbone interact. energy: 0.396 local terms energy: -108.348607 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -10.468 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -717.389686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.389686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.389686 (E_RNA) where: Base-Base interactions energy: -495.100 where: short stacking energy: -212.311 Base-Backbone interact. energy: -0.066 local terms energy: -222.223563 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -677.408055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.408055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.408055 (E_RNA) where: Base-Base interactions energy: -465.119 where: short stacking energy: -192.589 Base-Backbone interact. energy: -1.680 local terms energy: -210.608222 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -643.073562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.073562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.073562 (E_RNA) where: Base-Base interactions energy: -451.034 where: short stacking energy: -186.706 Base-Backbone interact. energy: -2.196 local terms energy: -189.843682 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -51.838 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -561.670101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.670101 (E_RNA) where: Base-Base interactions energy: -374.816 where: short stacking energy: -156.946 Base-Backbone interact. energy: 1.037 local terms energy: -187.890905 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -46.036 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -552.228548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228548 (E_RNA) where: Base-Base interactions energy: -378.924 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.656 local terms energy: -172.648778 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -497.792422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.792422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.792422 (E_RNA) where: Base-Base interactions energy: -313.082 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.998 local terms energy: -183.712837 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -31.864 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -468.007665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.007665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.007665 (E_RNA) where: Base-Base interactions energy: -311.361 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.406 local terms energy: -156.241268 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -455.473730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.473730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473730 (E_RNA) where: Base-Base interactions energy: -306.882 where: short stacking energy: -129.004 Base-Backbone interact. energy: -1.112 local terms energy: -147.479306 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -357.493872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.493872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.493872 (E_RNA) where: Base-Base interactions energy: -214.743 where: short stacking energy: -98.821 Base-Backbone interact. energy: -0.871 local terms energy: -141.880159 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -213.352487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.352487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.352487 (E_RNA) where: Base-Base interactions energy: -103.229 where: short stacking energy: -72.157 Base-Backbone interact. energy: -0.678 local terms energy: -109.445890 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -716.910916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.910916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.910916 (E_RNA) where: Base-Base interactions energy: -499.671 where: short stacking energy: -202.825 Base-Backbone interact. energy: -0.230 local terms energy: -217.010163 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -665.389248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.389248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.389248 (E_RNA) where: Base-Base interactions energy: -450.485 where: short stacking energy: -190.798 Base-Backbone interact. energy: -1.858 local terms energy: -213.045871 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -55.420 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -628.629536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.629536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.629536 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -171.854 Base-Backbone interact. energy: -1.002 local terms energy: -197.459837 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -53.064 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -562.221766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.221766 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.287 local terms energy: -197.648508 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -553.891385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.891385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891385 (E_RNA) where: Base-Base interactions energy: -354.395 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.980 local terms energy: -198.516272 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -532.370678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.370678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.370678 (E_RNA) where: Base-Base interactions energy: -346.109 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.666 local terms energy: -185.596066 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -47.523 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: 211 Temperature: 1.200000 Total energy: -458.592037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.592037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.592037 (E_RNA) where: Base-Base interactions energy: -301.047 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.328 local terms energy: -157.217256 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -450.278545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.278545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.278545 (E_RNA) where: Base-Base interactions energy: -290.066 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.153 local terms energy: -160.058988 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -374.576486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.576486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.576486 (E_RNA) where: Base-Base interactions energy: -226.154 where: short stacking energy: -102.851 Base-Backbone interact. energy: 0.545 local terms energy: -148.968059 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -221.522841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.522841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.522841 (E_RNA) where: Base-Base interactions energy: -94.814 where: short stacking energy: -51.103 Base-Backbone interact. energy: -0.677 local terms energy: -126.032134 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -722.364299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.364299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.364299 (E_RNA) where: Base-Base interactions energy: -486.541 where: short stacking energy: -219.302 Base-Backbone interact. energy: -0.847 local terms energy: -234.976800 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -36.753 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: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -642.042863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.042863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.042863 (E_RNA) where: Base-Base interactions energy: -444.799 where: short stacking energy: -187.980 Base-Backbone interact. energy: -1.364 local terms energy: -195.879487 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -54.233 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -620.162421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.162421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.162421 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -172.892 Base-Backbone interact. energy: -1.463 local terms energy: -190.858876 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -572.318732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.318732 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.707 local terms energy: -189.631252 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -33.051 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -544.508239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.508239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.508239 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -163.438 Base-Backbone interact. energy: 1.527 local terms energy: -169.098558 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -484.861762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.861762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.861762 (E_RNA) where: Base-Base interactions energy: -321.885 where: short stacking energy: -138.163 Base-Backbone interact. energy: 2.717 local terms energy: -165.694059 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -27.593 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: 212 Temperature: 1.200000 Total energy: -460.360206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.360206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.360206 (E_RNA) where: Base-Base interactions energy: -309.834 where: short stacking energy: -134.822 Base-Backbone interact. energy: 0.865 local terms energy: -151.391089 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -462.952507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.952507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.952507 (E_RNA) where: Base-Base interactions energy: -305.649 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.368 local terms energy: -156.935403 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -34.660 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: 212 Temperature: 1.300000 Total energy: -348.836084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.836084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.836084 (E_RNA) where: Base-Base interactions energy: -222.767 where: short stacking energy: -109.315 Base-Backbone interact. energy: -0.861 local terms energy: -125.208279 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -168.863049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.863049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.863049 (E_RNA) where: Base-Base interactions energy: -55.237 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.584 local terms energy: -113.041948 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -3.819 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -719.360032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.360032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.360032 (E_RNA) where: Base-Base interactions energy: -509.413 where: short stacking energy: -200.462 Base-Backbone interact. energy: -0.576 local terms energy: -209.371236 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -649.901481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.901481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.901481 (E_RNA) where: Base-Base interactions energy: -464.367 where: short stacking energy: -192.098 Base-Backbone interact. energy: -0.859 local terms energy: -184.675933 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -55.235 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: 213 Temperature: 1.000000 Total energy: -627.990128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.990128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.990128 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -191.547 Base-Backbone interact. energy: 0.377 local terms energy: -194.881554 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -48.026 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -559.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667943 (E_RNA) where: Base-Base interactions energy: -370.213 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.616 local terms energy: -188.839382 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -555.877766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.877766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877766 (E_RNA) where: Base-Base interactions energy: -369.577 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.509 local terms energy: -185.791959 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -468.957686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.957686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.957686 (E_RNA) where: Base-Base interactions energy: -302.719 where: short stacking energy: -132.909 Base-Backbone interact. energy: 1.230 local terms energy: -167.468161 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -33.476 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -473.524340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.524340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.524340 (E_RNA) where: Base-Base interactions energy: -295.160 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.207 local terms energy: -178.157309 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -459.206219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.206219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.206219 (E_RNA) where: Base-Base interactions energy: -286.204 where: short stacking energy: -129.966 Base-Backbone interact. energy: -0.507 local terms energy: -172.495233 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -35.145 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -330.785200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.785200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.785200 (E_RNA) where: Base-Base interactions energy: -209.023 where: short stacking energy: -100.914 Base-Backbone interact. energy: -0.250 local terms energy: -121.512667 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -22.183 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -185.863685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.863685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.863685 (E_RNA) where: Base-Base interactions energy: -68.827 where: short stacking energy: -55.473 Base-Backbone interact. energy: 2.077 local terms energy: -119.113488 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -721.653212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.653212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.653212 (E_RNA) where: Base-Base interactions energy: -494.417 where: short stacking energy: -213.117 Base-Backbone interact. energy: -0.280 local terms energy: -226.955528 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -66.365 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -647.631846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.631846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.631846 (E_RNA) where: Base-Base interactions energy: -462.924 where: short stacking energy: -199.940 Base-Backbone interact. energy: -0.767 local terms energy: -183.940838 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -24.113 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: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -639.612291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.612291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.612291 (E_RNA) where: Base-Base interactions energy: -444.892 where: short stacking energy: -188.680 Base-Backbone interact. energy: -0.969 local terms energy: -193.750758 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -55.100 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -547.508063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.508063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.508063 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.489 local terms energy: -167.395651 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -548.541572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541572 (E_RNA) where: Base-Base interactions energy: -342.066 where: short stacking energy: -162.683 Base-Backbone interact. energy: -1.722 local terms energy: -204.753228 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -51.664 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -467.331023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.331023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.331023 (E_RNA) where: Base-Base interactions energy: -292.315 where: short stacking energy: -129.853 Base-Backbone interact. energy: -2.290 local terms energy: -172.725806 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -466.154298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.154298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.154298 (E_RNA) where: Base-Base interactions energy: -306.540 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.602 local terms energy: -159.012924 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -31.684 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: 214 Temperature: 1.250000 Total energy: -445.675441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.675441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.675441 (E_RNA) where: Base-Base interactions energy: -289.829 where: short stacking energy: -134.154 Base-Backbone interact. energy: -1.494 local terms energy: -154.351849 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -311.359339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.359339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.359339 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -80.383 Base-Backbone interact. energy: -1.104 local terms energy: -125.108825 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -194.593728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.593728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.593728 (E_RNA) where: Base-Base interactions energy: -75.539 where: short stacking energy: -73.191 Base-Backbone interact. energy: -0.642 local terms energy: -118.413100 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -7.867 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -710.511370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.511370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.511370 (E_RNA) where: Base-Base interactions energy: -502.868 where: short stacking energy: -198.738 Base-Backbone interact. energy: -1.118 local terms energy: -206.525730 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -655.617360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.617360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.617360 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -186.587 Base-Backbone interact. energy: -0.242 local terms energy: -209.541871 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -637.746763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.746763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.746763 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -191.240 Base-Backbone interact. energy: -0.411 local terms energy: -202.415193 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -540.278264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.278264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.278264 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -167.534 Base-Backbone interact. energy: -1.159 local terms energy: -179.713132 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -550.168048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.168048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168048 (E_RNA) where: Base-Base interactions energy: -366.412 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.710 local terms energy: -183.046590 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -495.953776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.953776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.953776 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.434 local terms energy: -165.331963 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -34.008 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: 215 Temperature: 1.200000 Total energy: -462.709169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.709169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.709169 (E_RNA) where: Base-Base interactions energy: -303.278 where: short stacking energy: -131.299 Base-Backbone interact. energy: 0.208 local terms energy: -159.639469 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -37.160 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: 215 Temperature: 1.250000 Total energy: -433.305754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.305754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.305754 (E_RNA) where: Base-Base interactions energy: -276.561 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.418 local terms energy: -156.327276 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -330.734443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.734443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.734443 (E_RNA) where: Base-Base interactions energy: -187.972 where: short stacking energy: -100.122 Base-Backbone interact. energy: 2.360 local terms energy: -145.121712 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -23.283 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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -199.448491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.448491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.448491 (E_RNA) where: Base-Base interactions energy: -106.560 where: short stacking energy: -72.907 Base-Backbone interact. energy: 1.115 local terms energy: -94.002988 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -716.076175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.076175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.076175 (E_RNA) where: Base-Base interactions energy: -497.868 where: short stacking energy: -192.849 Base-Backbone interact. energy: -0.255 local terms energy: -217.953536 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -664.667677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.667677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.667677 (E_RNA) where: Base-Base interactions energy: -459.428 where: short stacking energy: -197.845 Base-Backbone interact. energy: -0.759 local terms energy: -204.480564 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -611.976324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.976324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.976324 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -172.241 Base-Backbone interact. energy: -1.272 local terms energy: -191.543191 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -574.197231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197231 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -178.394 Base-Backbone interact. energy: 0.344 local terms energy: -182.531743 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -556.074530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074530 (E_RNA) where: Base-Base interactions energy: -385.979 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.235 local terms energy: -169.859955 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -477.460038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.460038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.460038 (E_RNA) where: Base-Base interactions energy: -297.387 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.932 local terms energy: -179.140873 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -432.884130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.884130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.884130 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.350 local terms energy: -168.898232 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -437.095084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.095084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.095084 (E_RNA) where: Base-Base interactions energy: -282.594 where: short stacking energy: -131.841 Base-Backbone interact. energy: 0.580 local terms energy: -155.080262 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -295.989477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.989477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.989477 (E_RNA) where: Base-Base interactions energy: -182.256 where: short stacking energy: -88.502 Base-Backbone interact. energy: 6.383 local terms energy: -120.117078 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -168.703194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.703194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.703194 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -41.092 Base-Backbone interact. energy: -1.027 local terms energy: -100.215221 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: 10.103 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -717.820446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.820446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.820446 (E_RNA) where: Base-Base interactions energy: -498.068 where: short stacking energy: -202.362 Base-Backbone interact. energy: -0.154 local terms energy: -219.598723 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -29.036 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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -656.008590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.008590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.008590 (E_RNA) where: Base-Base interactions energy: -454.468 where: short stacking energy: -181.136 Base-Backbone interact. energy: -0.218 local terms energy: -201.322665 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -55.885 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -628.218589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.218589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.218589 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -185.228 Base-Backbone interact. energy: -1.536 local terms energy: -197.441998 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -548.588810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588810 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -148.809 Base-Backbone interact. energy: -1.400 local terms energy: -188.044521 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -574.997111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.997111 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -154.051 Base-Backbone interact. energy: -1.730 local terms energy: -198.581878 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -52.849 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -516.068999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.068999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.068999 (E_RNA) where: Base-Base interactions energy: -341.436 where: short stacking energy: -144.818 Base-Backbone interact. energy: -1.689 local terms energy: -172.944640 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -432.208398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.208398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.208398 (E_RNA) where: Base-Base interactions energy: -290.109 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.827 local terms energy: -141.272119 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -422.942432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.942432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.942432 (E_RNA) where: Base-Base interactions energy: -288.169 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.556 local terms energy: -134.216674 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -31.460 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: 217 Temperature: 1.300000 Total energy: -301.178601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.178601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.178601 (E_RNA) where: Base-Base interactions energy: -175.810 where: short stacking energy: -90.094 Base-Backbone interact. energy: 0.857 local terms energy: -126.226557 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -223.186500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186500 (E_RNA) where: Base-Base interactions energy: -93.283 where: short stacking energy: -56.054 Base-Backbone interact. energy: -0.001 local terms energy: -129.902285 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -723.879201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.879201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.879201 (E_RNA) where: Base-Base interactions energy: -505.424 where: short stacking energy: -211.251 Base-Backbone interact. energy: -0.132 local terms energy: -218.323467 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -679.291312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.291312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.291312 (E_RNA) where: Base-Base interactions energy: -465.690 where: short stacking energy: -191.100 Base-Backbone interact. energy: -0.672 local terms energy: -212.929996 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -642.071312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.071312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.071312 (E_RNA) where: Base-Base interactions energy: -455.501 where: short stacking energy: -191.910 Base-Backbone interact. energy: -0.046 local terms energy: -186.523857 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -47.659 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -533.876848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.876848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.876848 (E_RNA) where: Base-Base interactions energy: -351.886 where: short stacking energy: -151.404 Base-Backbone interact. energy: -1.640 local terms energy: -180.351176 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -46.556 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -542.566210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.566210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.566210 (E_RNA) where: Base-Base interactions energy: -352.702 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.474 local terms energy: -189.390257 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -534.754200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.754200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.754200 (E_RNA) where: Base-Base interactions energy: -330.628 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.782 local terms energy: -203.344362 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -449.714167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.714167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.714167 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -134.390 Base-Backbone interact. energy: 0.376 local terms energy: -158.602036 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -15.729 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -402.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.611270 (E_RNA) where: Base-Base interactions energy: -246.848 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.329 local terms energy: -155.433734 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -342.661535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.661535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.661535 (E_RNA) where: Base-Base interactions energy: -204.685 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.566 local terms energy: -137.410246 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -13.742 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -281.218249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.218249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.218249 (E_RNA) where: Base-Base interactions energy: -152.922 where: short stacking energy: -77.811 Base-Backbone interact. energy: -1.080 local terms energy: -127.215884 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -710.819438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.819438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.819438 (E_RNA) where: Base-Base interactions energy: -494.248 where: short stacking energy: -208.855 Base-Backbone interact. energy: -0.197 local terms energy: -216.374858 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -61.628 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: 219 Temperature: 0.950000 Total energy: -665.800030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.800030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.800030 (E_RNA) where: Base-Base interactions energy: -460.031 where: short stacking energy: -194.870 Base-Backbone interact. energy: 0.297 local terms energy: -206.066416 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -640.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.078673 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -187.999 Base-Backbone interact. energy: 0.379 local terms energy: -194.815421 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -52.816 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -556.641860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641860 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -152.017 Base-Backbone interact. energy: 0.560 local terms energy: -180.163947 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -499.805082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805082 (E_RNA) where: Base-Base interactions energy: -333.234 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.846 local terms energy: -165.725330 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -544.067527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067527 (E_RNA) where: Base-Base interactions energy: -375.547 where: short stacking energy: -169.284 Base-Backbone interact. energy: 0.520 local terms energy: -169.040677 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -454.257428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.257428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.257428 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -132.283 Base-Backbone interact. energy: 0.132 local terms energy: -169.305541 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -366.994931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.994931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.994931 (E_RNA) where: Base-Base interactions energy: -224.852 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.709 local terms energy: -141.433364 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -21.009 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: 219 Temperature: 1.300000 Total energy: -349.480762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.480762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.480762 (E_RNA) where: Base-Base interactions energy: -229.391 where: short stacking energy: -99.662 Base-Backbone interact. energy: 0.159 local terms energy: -120.249223 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -271.679416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.679416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.679416 (E_RNA) where: Base-Base interactions energy: -151.738 where: short stacking energy: -83.812 Base-Backbone interact. energy: -0.361 local terms energy: -119.580446 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -19.151 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -724.105634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.105634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.105634 (E_RNA) where: Base-Base interactions energy: -501.696 where: short stacking energy: -209.059 Base-Backbone interact. energy: -1.153 local terms energy: -221.256822 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -633.720321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.720321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.720321 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -180.308 Base-Backbone interact. energy: -0.695 local terms energy: -209.517753 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -620.888554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.888554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.888554 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -181.841 Base-Backbone interact. energy: -0.721 local terms energy: -192.554058 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.328 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -553.947296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947296 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -155.447 Base-Backbone interact. energy: 0.184 local terms energy: -179.872020 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -564.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.034325 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -177.549 Base-Backbone interact. energy: 0.083 local terms energy: -178.942067 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -508.014597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.014597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.014597 (E_RNA) where: Base-Base interactions energy: -320.886 where: short stacking energy: -144.807 Base-Backbone interact. energy: 0.572 local terms energy: -187.701298 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -45.864 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -447.817343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.817343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.817343 (E_RNA) where: Base-Base interactions energy: -295.165 where: short stacking energy: -127.529 Base-Backbone interact. energy: -1.544 local terms energy: -151.108754 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -382.289892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.289892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.289892 (E_RNA) where: Base-Base interactions energy: -236.036 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.616 local terms energy: -145.637683 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -369.483735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.483735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.483735 (E_RNA) where: Base-Base interactions energy: -230.772 where: short stacking energy: -106.722 Base-Backbone interact. energy: -1.027 local terms energy: -137.684494 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -254.088782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.088782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.088782 (E_RNA) where: Base-Base interactions energy: -142.408 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.400 local terms energy: -111.280756 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.159 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -724.778073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.778073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.778073 (E_RNA) where: Base-Base interactions energy: -509.631 where: short stacking energy: -200.361 Base-Backbone interact. energy: -0.178 local terms energy: -214.969269 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -644.777736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.777736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.777736 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -180.586 Base-Backbone interact. energy: -0.876 local terms energy: -205.977676 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -617.525920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.525920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.525920 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.341 local terms energy: -192.695630 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -51.184 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -568.706039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706039 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -175.326 Base-Backbone interact. energy: -0.292 local terms energy: -187.410103 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -52.609 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -550.602550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602550 (E_RNA) where: Base-Base interactions energy: -374.341 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.884 local terms energy: -175.377651 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.553 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -510.357067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.357067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.357067 (E_RNA) where: Base-Base interactions energy: -346.375 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.452 local terms energy: -163.530151 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -455.906302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.906302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.906302 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.622 local terms energy: -154.975210 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -387.520284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.520284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.520284 (E_RNA) where: Base-Base interactions energy: -242.677 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.105 local terms energy: -144.737747 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -353.172889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.172889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.172889 (E_RNA) where: Base-Base interactions energy: -215.265 where: short stacking energy: -108.382 Base-Backbone interact. energy: -0.900 local terms energy: -137.007660 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -221.816822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.816822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.816822 (E_RNA) where: Base-Base interactions energy: -89.876 where: short stacking energy: -57.864 Base-Backbone interact. energy: -1.106 local terms energy: -130.834115 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -726.551801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.551801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.551801 (E_RNA) where: Base-Base interactions energy: -508.285 where: short stacking energy: -213.466 Base-Backbone interact. energy: -0.449 local terms energy: -217.817922 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -65.284 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: 222 Temperature: 0.950000 Total energy: -653.276760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.276760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.276760 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -190.838 Base-Backbone interact. energy: -0.350 local terms energy: -203.986747 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -613.874581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.874581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.874581 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.766 local terms energy: -194.205461 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -46.174 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -572.155080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155080 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.606 local terms energy: -194.857458 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -50.757 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -546.185212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.185212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185212 (E_RNA) where: Base-Base interactions energy: -352.590 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.754 local terms energy: -192.841014 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -505.545623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.545623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.545623 (E_RNA) where: Base-Base interactions energy: -331.487 where: short stacking energy: -141.566 Base-Backbone interact. energy: 0.243 local terms energy: -174.301922 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.437 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -448.052262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.052262 (E_RNA) where: Base-Base interactions energy: -313.795 where: short stacking energy: -121.380 Base-Backbone interact. energy: -1.395 local terms energy: -132.862572 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -382.716156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.716156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.716156 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -110.385 Base-Backbone interact. energy: 5.381 local terms energy: -128.895184 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -331.912844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.912844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.912844 (E_RNA) where: Base-Base interactions energy: -186.029 where: short stacking energy: -90.940 Base-Backbone interact. energy: -1.014 local terms energy: -144.870191 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -170.487199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.487199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.487199 (E_RNA) where: Base-Base interactions energy: -71.695 where: short stacking energy: -44.901 Base-Backbone interact. energy: -0.779 local terms energy: -98.012977 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: 2.390 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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -711.360445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.360445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.360445 (E_RNA) where: Base-Base interactions energy: -502.511 where: short stacking energy: -205.105 Base-Backbone interact. energy: -0.245 local terms energy: -208.604323 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -65.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -638.757022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.757022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.757022 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -189.444 Base-Backbone interact. energy: -0.603 local terms energy: -200.461648 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -603.460348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.460348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460348 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -158.532 Base-Backbone interact. energy: -1.762 local terms energy: -204.832102 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -49.717 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -564.979557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979557 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -181.395 Base-Backbone interact. energy: -1.769 local terms energy: -194.012052 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -559.444377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.444377 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -171.507 Base-Backbone interact. energy: -1.005 local terms energy: -173.277742 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -480.467867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467867 (E_RNA) where: Base-Base interactions energy: -315.169 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.234 local terms energy: -165.064288 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -438.458010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.458010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.458010 (E_RNA) where: Base-Base interactions energy: -291.918 where: short stacking energy: -120.557 Base-Backbone interact. energy: -2.177 local terms energy: -144.362508 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -24.941 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -414.829555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.829555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.829555 (E_RNA) where: Base-Base interactions energy: -259.517 where: short stacking energy: -126.927 Base-Backbone interact. energy: 0.025 local terms energy: -155.337091 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -34.671 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: 223 Temperature: 1.300000 Total energy: -322.851164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.851164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.851164 (E_RNA) where: Base-Base interactions energy: -192.307 where: short stacking energy: -92.473 Base-Backbone interact. energy: -1.843 local terms energy: -128.700517 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -168.496799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.496799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.496799 (E_RNA) where: Base-Base interactions energy: -72.414 where: short stacking energy: -61.695 Base-Backbone interact. energy: 0.065 local terms energy: -96.147345 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -714.548844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.548844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.548844 (E_RNA) where: Base-Base interactions energy: -502.379 where: short stacking energy: -216.057 Base-Backbone interact. energy: -0.142 local terms energy: -212.028210 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -633.105492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.105492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.105492 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.786 local terms energy: -197.332795 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -47.479 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: 224 Temperature: 1.000000 Total energy: -615.338792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.338792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.338792 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -174.016 Base-Backbone interact. energy: -2.660 local terms energy: -183.102831 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -56.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -582.878315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878315 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -182.132 Base-Backbone interact. energy: -0.314 local terms energy: -199.689703 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -526.551159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.551159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551159 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.293 local terms energy: -173.587496 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -518.532745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.532745 (E_RNA) where: Base-Base interactions energy: -352.687 where: short stacking energy: -153.368 Base-Backbone interact. energy: -1.254 local terms energy: -164.591699 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -39.406 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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -444.380813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.380813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380813 (E_RNA) where: Base-Base interactions energy: -303.152 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.719 local terms energy: -140.509855 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -397.776967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.776967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.776967 (E_RNA) where: Base-Base interactions energy: -257.279 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.486 local terms energy: -140.012050 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -348.927602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.927602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.927602 (E_RNA) where: Base-Base interactions energy: -208.873 where: short stacking energy: -102.399 Base-Backbone interact. energy: 0.740 local terms energy: -140.794688 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -183.804905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.804905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.804905 (E_RNA) where: Base-Base interactions energy: -69.863 where: short stacking energy: -46.316 Base-Backbone interact. energy: -0.895 local terms energy: -113.047385 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: 8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -729.805021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.805021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.805021 (E_RNA) where: Base-Base interactions energy: -515.867 where: short stacking energy: -206.617 Base-Backbone interact. energy: -0.393 local terms energy: -213.545237 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -629.730874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.730874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.730874 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -178.019 Base-Backbone interact. energy: -1.560 local terms energy: -200.332008 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -56.677 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -629.415510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.415510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.415510 (E_RNA) where: Base-Base interactions energy: -447.765 where: short stacking energy: -185.817 Base-Backbone interact. energy: -2.073 local terms energy: -179.577154 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -567.779184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779184 (E_RNA) where: Base-Base interactions energy: -376.133 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.105 local terms energy: -191.541303 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -536.121031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.121031 (E_RNA) where: Base-Base interactions energy: -343.181 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.894 local terms energy: -192.046227 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -40.226 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -522.347865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.347865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347865 (E_RNA) where: Base-Base interactions energy: -341.481 where: short stacking energy: -154.377 Base-Backbone interact. energy: 0.476 local terms energy: -181.343703 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -37.732 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: 225 Temperature: 1.200000 Total energy: -426.921762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.921762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.921762 (E_RNA) where: Base-Base interactions energy: -286.502 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.808 local terms energy: -139.612430 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -388.039550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.039550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.039550 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.655 local terms energy: -144.631355 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -228.861669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.861669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.861669 (E_RNA) where: Base-Base interactions energy: -117.083 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.753 local terms energy: -111.026412 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -168.753397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.753397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.753397 (E_RNA) where: Base-Base interactions energy: -48.924 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.041 local terms energy: -119.787959 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -725.713584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.713584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.713584 (E_RNA) where: Base-Base interactions energy: -510.520 where: short stacking energy: -207.659 Base-Backbone interact. energy: 0.532 local terms energy: -215.725522 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -637.182881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.182881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.182881 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.804 local terms energy: -197.596650 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -617.843504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.843504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.843504 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -184.313 Base-Backbone interact. energy: -0.867 local terms energy: -194.271473 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -53.405 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -556.723516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.723516 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -187.551 Base-Backbone interact. energy: -1.254 local terms energy: -193.877519 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -527.192495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.192495 (E_RNA) where: Base-Base interactions energy: -336.403 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.534 local terms energy: -190.255413 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -533.490619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490619 (E_RNA) where: Base-Base interactions energy: -354.406 where: short stacking energy: -167.632 Base-Backbone interact. energy: 0.116 local terms energy: -179.201287 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -466.458837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.458837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.458837 (E_RNA) where: Base-Base interactions energy: -294.904 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.643 local terms energy: -170.911070 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -391.647553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.647553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.647553 (E_RNA) where: Base-Base interactions energy: -262.130 where: short stacking energy: -119.147 Base-Backbone interact. energy: 5.062 local terms energy: -134.579772 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -181.492624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.492624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.492624 (E_RNA) where: Base-Base interactions energy: -68.804 where: short stacking energy: -60.159 Base-Backbone interact. energy: 1.558 local terms energy: -114.246553 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -19.612 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: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -246.208027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.208027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.208027 (E_RNA) where: Base-Base interactions energy: -112.515 where: short stacking energy: -74.287 Base-Backbone interact. energy: -1.252 local terms energy: -132.441492 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -713.785812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.785812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.785812 (E_RNA) where: Base-Base interactions energy: -502.512 where: short stacking energy: -200.023 Base-Backbone interact. energy: -1.779 local terms energy: -209.494939 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -61.597 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -650.203122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.203122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.203122 (E_RNA) where: Base-Base interactions energy: -449.481 where: short stacking energy: -190.910 Base-Backbone interact. energy: -0.438 local terms energy: -200.284089 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -618.247089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.247089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.247089 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -173.152 Base-Backbone interact. energy: 0.146 local terms energy: -191.363010 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -562.910161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.910161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910161 (E_RNA) where: Base-Base interactions energy: -360.465 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.330 local terms energy: -202.114863 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -50.714 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -540.391641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.391641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.391641 (E_RNA) where: Base-Base interactions energy: -362.020 where: short stacking energy: -155.856 Base-Backbone interact. energy: 4.011 local terms energy: -182.382634 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -45.710 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: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -494.544957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.544957 (E_RNA) where: Base-Base interactions energy: -322.574 where: short stacking energy: -138.779 Base-Backbone interact. energy: 0.163 local terms energy: -172.134567 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -36.357 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -454.808307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.808307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.808307 (E_RNA) where: Base-Base interactions energy: -294.562 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.664 local terms energy: -159.582747 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.543 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -384.071329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.071329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.071329 (E_RNA) where: Base-Base interactions energy: -234.217 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.481 local terms energy: -149.372433 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -191.851238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.851238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.851238 (E_RNA) where: Base-Base interactions energy: -89.456 where: short stacking energy: -53.971 Base-Backbone interact. energy: -0.862 local terms energy: -101.533255 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -16.729 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -229.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.772097 (E_RNA) where: Base-Base interactions energy: -117.992 where: short stacking energy: -74.349 Base-Backbone interact. energy: -0.403 local terms energy: -111.376842 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -722.848187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.848187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.848187 (E_RNA) where: Base-Base interactions energy: -510.115 where: short stacking energy: -210.887 Base-Backbone interact. energy: -0.346 local terms energy: -212.387200 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -635.682117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.682117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.682117 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -184.993 Base-Backbone interact. energy: -0.898 local terms energy: -200.599293 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -613.411202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.411202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.411202 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -171.118 Base-Backbone interact. energy: 0.953 local terms energy: -201.884959 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -23.349 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -564.887991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887991 (E_RNA) where: Base-Base interactions energy: -373.467 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.913 local terms energy: -190.508411 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.767 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -500.870637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.870637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.870637 (E_RNA) where: Base-Base interactions energy: -328.642 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.575 local terms energy: -171.653718 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -514.025305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.025305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.025305 (E_RNA) where: Base-Base interactions energy: -344.482 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.768 local terms energy: -168.775200 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -441.998262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.998262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.998262 (E_RNA) where: Base-Base interactions energy: -288.850 where: short stacking energy: -130.916 Base-Backbone interact. energy: 4.907 local terms energy: -158.055415 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -396.123253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.123253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123253 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -123.449 Base-Backbone interact. energy: -0.583 local terms energy: -140.953634 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -243.968713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.968713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.968713 (E_RNA) where: Base-Base interactions energy: -115.532 where: short stacking energy: -70.112 Base-Backbone interact. energy: 2.774 local terms energy: -131.211425 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -170.774363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.774363 (E_RNA) where: Base-Base interactions energy: -57.965 where: short stacking energy: -55.343 Base-Backbone interact. energy: 1.642 local terms energy: -114.450825 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -714.812951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.812951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.812951 (E_RNA) where: Base-Base interactions energy: -508.082 where: short stacking energy: -208.068 Base-Backbone interact. energy: -0.025 local terms energy: -206.705354 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -62.562 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -639.552924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.552924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.552924 (E_RNA) where: Base-Base interactions energy: -441.616 where: short stacking energy: -189.891 Base-Backbone interact. energy: -0.970 local terms energy: -196.967213 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -601.908091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.908091 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -178.567 Base-Backbone interact. energy: -0.151 local terms energy: -194.793227 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -27.610 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -571.739909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739909 (E_RNA) where: Base-Base interactions energy: -368.373 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.342 local terms energy: -203.025110 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -532.949947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.949947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949947 (E_RNA) where: Base-Base interactions energy: -350.403 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.586 local terms energy: -181.960278 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -507.389622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389622 (E_RNA) where: Base-Base interactions energy: -338.252 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.447 local terms energy: -168.690125 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -438.704805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.704805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.704805 (E_RNA) where: Base-Base interactions energy: -300.562 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.956 local terms energy: -137.187232 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -370.945207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.945207 (E_RNA) where: Base-Base interactions energy: -235.790 where: short stacking energy: -111.589 Base-Backbone interact. energy: 0.220 local terms energy: -135.375541 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -20.261 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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -249.957868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.957868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.957868 (E_RNA) where: Base-Base interactions energy: -119.342 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.269 local terms energy: -130.346257 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -181.657286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.657286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.657286 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -55.889 Base-Backbone interact. energy: 2.097 local terms energy: -121.764837 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -736.194619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.194619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.194619 (E_RNA) where: Base-Base interactions energy: -515.024 where: short stacking energy: -219.342 Base-Backbone interact. energy: -0.125 local terms energy: -221.046034 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -627.308838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.308838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.308838 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -181.023 Base-Backbone interact. energy: -1.718 local terms energy: -200.970594 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -598.271925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271925 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -189.024 Base-Backbone interact. energy: -0.559 local terms energy: -198.831144 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -56.095 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -601.862976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.862976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862976 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.464 local terms energy: -178.789848 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -531.369225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.369225 (E_RNA) where: Base-Base interactions energy: -360.234 where: short stacking energy: -142.795 Base-Backbone interact. energy: 1.463 local terms energy: -172.598049 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -493.605719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.605719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.605719 (E_RNA) where: Base-Base interactions energy: -320.654 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.031 local terms energy: -172.921556 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -38.524 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -463.919880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.919880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.919880 (E_RNA) where: Base-Base interactions energy: -285.068 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.698 local terms energy: -178.153560 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -36.632 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: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -386.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.742648 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -108.119 Base-Backbone interact. energy: -1.341 local terms energy: -149.929535 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -23.926 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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -245.495266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.495266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.495266 (E_RNA) where: Base-Base interactions energy: -116.486 where: short stacking energy: -56.095 Base-Backbone interact. energy: -1.171 local terms energy: -127.838908 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -6.041 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -158.031624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.031624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.031624 (E_RNA) where: Base-Base interactions energy: -63.235 where: short stacking energy: -56.730 Base-Backbone interact. energy: 2.204 local terms energy: -97.000457 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -717.518739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.518739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.518739 (E_RNA) where: Base-Base interactions energy: -488.522 where: short stacking energy: -204.841 Base-Backbone interact. energy: -0.812 local terms energy: -228.184923 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -62.685 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -627.150144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.150144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.150144 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -184.432 Base-Backbone interact. energy: -1.565 local terms energy: -200.293324 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -572.562653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562653 (E_RNA) where: Base-Base interactions energy: -370.436 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.964 local terms energy: -201.162885 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -571.252373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.252373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252373 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.990 local terms energy: -192.867356 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -572.022649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.022649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022649 (E_RNA) where: Base-Base interactions energy: -386.814 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.429 local terms energy: -184.780399 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -546.011267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.011267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.011267 (E_RNA) where: Base-Base interactions energy: -366.167 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.097 local terms energy: -179.747543 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.932 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: 231 Temperature: 1.200000 Total energy: -445.418359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.418359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.418359 (E_RNA) where: Base-Base interactions energy: -278.111 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.465 local terms energy: -166.841953 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -391.074038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.074038 (E_RNA) where: Base-Base interactions energy: -255.385 where: short stacking energy: -111.177 Base-Backbone interact. energy: -1.497 local terms energy: -134.191896 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -19.733 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: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -262.404024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.404024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.404024 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -79.369 Base-Backbone interact. energy: -1.543 local terms energy: -114.196414 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -170.202781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.202781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.202781 (E_RNA) where: Base-Base interactions energy: -67.554 where: short stacking energy: -58.109 Base-Backbone interact. energy: -0.406 local terms energy: -102.242066 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -723.895415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.895415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.895415 (E_RNA) where: Base-Base interactions energy: -493.138 where: short stacking energy: -204.419 Base-Backbone interact. energy: -0.706 local terms energy: -230.052091 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -625.113065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.113065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.113065 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -177.323 Base-Backbone interact. energy: 0.244 local terms energy: -194.010337 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -545.799948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.799948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.799948 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.956 local terms energy: -180.992590 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -42.553 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -549.707425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.707425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.707425 (E_RNA) where: Base-Base interactions energy: -359.089 where: short stacking energy: -169.621 Base-Backbone interact. energy: 0.608 local terms energy: -191.226551 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -548.404419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.404419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.404419 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.103 local terms energy: -173.705149 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -532.753849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.753849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.753849 (E_RNA) where: Base-Base interactions energy: -371.749 where: short stacking energy: -151.581 Base-Backbone interact. energy: -1.330 local terms energy: -159.674930 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -466.000139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.000139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.000139 (E_RNA) where: Base-Base interactions energy: -308.844 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.267 local terms energy: -156.889139 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.499 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: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -392.670011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.670011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.670011 (E_RNA) where: Base-Base interactions energy: -249.821 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.732 local terms energy: -142.116981 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -184.565632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.565632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.565632 (E_RNA) where: Base-Base interactions energy: -66.671 where: short stacking energy: -61.081 Base-Backbone interact. energy: -0.348 local terms energy: -117.546134 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: 2.221 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -257.071659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.071659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.071659 (E_RNA) where: Base-Base interactions energy: -127.081 where: short stacking energy: -74.383 Base-Backbone interact. energy: -1.115 local terms energy: -128.876550 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -721.022963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.022963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.022963 (E_RNA) where: Base-Base interactions energy: -502.873 where: short stacking energy: -201.977 Base-Backbone interact. energy: -0.113 local terms energy: -218.036531 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -647.176356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.176356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.176356 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.087 local terms energy: -212.198950 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -53.524 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -561.579582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579582 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -179.985 Base-Backbone interact. energy: -1.708 local terms energy: -194.597003 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -569.335546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335546 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.177 local terms energy: -201.844295 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -508.708238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708238 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -134.108 Base-Backbone interact. energy: -1.094 local terms energy: -168.805351 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -520.315261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.315261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.315261 (E_RNA) where: Base-Base interactions energy: -346.311 where: short stacking energy: -136.316 Base-Backbone interact. energy: 0.042 local terms energy: -174.046492 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -487.622331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.622331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.622331 (E_RNA) where: Base-Base interactions energy: -318.785 where: short stacking energy: -153.346 Base-Backbone interact. energy: -1.179 local terms energy: -167.657860 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -385.502867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.502867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.502867 (E_RNA) where: Base-Base interactions energy: -238.677 where: short stacking energy: -105.103 Base-Backbone interact. energy: -1.267 local terms energy: -145.559544 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -200.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.986343 (E_RNA) where: Base-Base interactions energy: -77.100 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.186 local terms energy: -123.700195 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -219.832088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.832088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.832088 (E_RNA) where: Base-Base interactions energy: -106.063 where: short stacking energy: -68.812 Base-Backbone interact. energy: 2.187 local terms energy: -115.955153 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.839 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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -723.636633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.636633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.636633 (E_RNA) where: Base-Base interactions energy: -506.334 where: short stacking energy: -208.606 Base-Backbone interact. energy: -0.152 local terms energy: -217.149796 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -65.189 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -640.787462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.787462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.787462 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -180.871 Base-Backbone interact. energy: -1.249 local terms energy: -205.466098 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -58.731 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -547.683026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.683026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683026 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.706 local terms energy: -192.713491 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -34.671 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -547.529721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.529721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529721 (E_RNA) where: Base-Base interactions energy: -359.076 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.093 local terms energy: -188.360124 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -518.790624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.790624 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.476 local terms energy: -168.543201 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -506.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.631227 (E_RNA) where: Base-Base interactions energy: -341.358 where: short stacking energy: -142.140 Base-Backbone interact. energy: -3.239 local terms energy: -162.033981 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -38.834 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: 234 Temperature: 1.200000 Total energy: -515.563884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.563884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.563884 (E_RNA) where: Base-Base interactions energy: -332.928 where: short stacking energy: -136.107 Base-Backbone interact. energy: -1.261 local terms energy: -181.374618 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -371.986504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.986504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.986504 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.366 local terms energy: -139.580392 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -201.581109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.581109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.581109 (E_RNA) where: Base-Base interactions energy: -100.372 where: short stacking energy: -69.060 Base-Backbone interact. energy: -0.391 local terms energy: -100.818036 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -9.742 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -217.791513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.791513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.791513 (E_RNA) where: Base-Base interactions energy: -109.324 where: short stacking energy: -72.131 Base-Backbone interact. energy: 0.369 local terms energy: -108.836512 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -711.175774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.175774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.175774 (E_RNA) where: Base-Base interactions energy: -486.525 where: short stacking energy: -195.073 Base-Backbone interact. energy: -0.232 local terms energy: -224.418865 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -656.412421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.412421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.412421 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -196.775 Base-Backbone interact. energy: -0.587 local terms energy: -212.816704 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -577.268581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.268581 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -185.150 Base-Backbone interact. energy: 0.789 local terms energy: -187.862361 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -555.458956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.458956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.458956 (E_RNA) where: Base-Base interactions energy: -361.896 where: short stacking energy: -159.260 Base-Backbone interact. energy: -1.412 local terms energy: -192.150195 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -46.062 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -533.910422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.910422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910422 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.621 local terms energy: -176.407031 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -529.005062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.005062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005062 (E_RNA) where: Base-Base interactions energy: -352.386 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.335 local terms energy: -176.284266 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -43.254 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: 235 Temperature: 1.200000 Total energy: -487.970318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.970318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970318 (E_RNA) where: Base-Base interactions energy: -319.311 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.325 local terms energy: -168.334651 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -39.324 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -398.185445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.185445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.185445 (E_RNA) where: Base-Base interactions energy: -251.677 where: short stacking energy: -129.002 Base-Backbone interact. energy: -2.059 local terms energy: -144.449491 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -216.967947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.967947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.967947 (E_RNA) where: Base-Base interactions energy: -91.398 where: short stacking energy: -62.774 Base-Backbone interact. energy: 0.730 local terms energy: -126.299828 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -1.784 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -252.918122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.918122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.918122 (E_RNA) where: Base-Base interactions energy: -116.983 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.310 local terms energy: -135.624738 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -24.897 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: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -719.514124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.514124 (E_RNA) where: Base-Base interactions energy: -500.183 where: short stacking energy: -192.517 Base-Backbone interact. energy: -0.418 local terms energy: -218.912733 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -59.194 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -648.032893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.032893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.032893 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -178.721 Base-Backbone interact. energy: -0.614 local terms energy: -204.858228 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -566.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841743 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -178.149 Base-Backbone interact. energy: 0.034 local terms energy: -204.747952 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -50.901 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -533.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.618314 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.217 local terms energy: -171.215610 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -549.656921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.656921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.656921 (E_RNA) where: Base-Base interactions energy: -357.336 where: short stacking energy: -159.592 Base-Backbone interact. energy: -1.242 local terms energy: -191.078638 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -20.055 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -527.952326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.952326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.952326 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -150.729 Base-Backbone interact. energy: -1.345 local terms energy: -170.124097 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -447.417447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.417447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.417447 (E_RNA) where: Base-Base interactions energy: -295.882 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.579 local terms energy: -150.955891 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -334.096071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.096071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.096071 (E_RNA) where: Base-Base interactions energy: -188.426 where: short stacking energy: -82.957 Base-Backbone interact. energy: 1.273 local terms energy: -146.943647 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -215.076172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.076172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.076172 (E_RNA) where: Base-Base interactions energy: -87.538 where: short stacking energy: -67.853 Base-Backbone interact. energy: -0.644 local terms energy: -126.893738 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -199.519766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.519766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.519766 (E_RNA) where: Base-Base interactions energy: -82.508 where: short stacking energy: -61.621 Base-Backbone interact. energy: 0.684 local terms energy: -117.695566 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -720.056185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.056185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.056185 (E_RNA) where: Base-Base interactions energy: -495.726 where: short stacking energy: -204.885 Base-Backbone interact. energy: -0.687 local terms energy: -223.643791 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -649.805994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.805994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.805994 (E_RNA) where: Base-Base interactions energy: -448.697 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.624 local terms energy: -200.485218 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -540.164410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164410 (E_RNA) where: Base-Base interactions energy: -347.234 where: short stacking energy: -166.427 Base-Backbone interact. energy: -1.252 local terms energy: -191.678028 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -525.795082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.795082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.795082 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.448 local terms energy: -160.711409 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -514.254942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.254942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.254942 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -155.115 Base-Backbone interact. energy: 1.169 local terms energy: -166.591347 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -23.859 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -457.129652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.129652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.129652 (E_RNA) where: Base-Base interactions energy: -291.339 where: short stacking energy: -142.725 Base-Backbone interact. energy: 1.684 local terms energy: -167.473812 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -466.489338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.489338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.489338 (E_RNA) where: Base-Base interactions energy: -310.394 where: short stacking energy: -123.684 Base-Backbone interact. energy: -1.689 local terms energy: -154.406748 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -27.110 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -315.692632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.692632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.692632 (E_RNA) where: Base-Base interactions energy: -178.995 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.955 local terms energy: -135.742462 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -229.051096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.051096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.051096 (E_RNA) where: Base-Base interactions energy: -104.212 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.287 local terms energy: -124.552093 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -12.921 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -172.043678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043678 (E_RNA) where: Base-Base interactions energy: -71.245 where: short stacking energy: -51.336 Base-Backbone interact. energy: 1.165 local terms energy: -101.963617 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: 9.030 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -718.434778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.434778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.434778 (E_RNA) where: Base-Base interactions energy: -504.944 where: short stacking energy: -203.100 Base-Backbone interact. energy: -0.074 local terms energy: -213.416173 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -642.305165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.305165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305165 (E_RNA) where: Base-Base interactions energy: -452.511 where: short stacking energy: -198.880 Base-Backbone interact. energy: -1.224 local terms energy: -188.569425 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -570.417146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417146 (E_RNA) where: Base-Base interactions energy: -384.027 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.040 local terms energy: -186.350322 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.232 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -544.100494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100494 (E_RNA) where: Base-Base interactions energy: -355.336 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.950 local terms energy: -187.814181 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -514.757884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.757884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757884 (E_RNA) where: Base-Base interactions energy: -336.808 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.840 local terms energy: -177.109735 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -461.783718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.783718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.783718 (E_RNA) where: Base-Base interactions energy: -296.627 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.705 local terms energy: -164.451978 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -487.626936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.626936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.626936 (E_RNA) where: Base-Base interactions energy: -324.775 where: short stacking energy: -141.848 Base-Backbone interact. energy: -1.416 local terms energy: -161.435569 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -300.663183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.663183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.663183 (E_RNA) where: Base-Base interactions energy: -183.697 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.358 local terms energy: -116.608301 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -9.935 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -285.393846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393846 (E_RNA) where: Base-Base interactions energy: -145.019 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.303 local terms energy: -140.071806 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -200.181334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.181334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.181334 (E_RNA) where: Base-Base interactions energy: -91.027 where: short stacking energy: -68.108 Base-Backbone interact. energy: -0.696 local terms energy: -108.458429 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -709.784401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.784401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.784401 (E_RNA) where: Base-Base interactions energy: -486.039 where: short stacking energy: -210.184 Base-Backbone interact. energy: -1.649 local terms energy: -222.096599 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -62.597 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -647.331311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.331311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.331311 (E_RNA) where: Base-Base interactions energy: -459.386 where: short stacking energy: -187.288 Base-Backbone interact. energy: -2.185 local terms energy: -185.760009 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -559.339936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.339936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339936 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -163.131 Base-Backbone interact. energy: 1.512 local terms energy: -180.021303 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -561.077673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077673 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -176.094 Base-Backbone interact. energy: -1.438 local terms energy: -183.076114 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -535.275372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.275372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.275372 (E_RNA) where: Base-Base interactions energy: -352.142 where: short stacking energy: -164.866 Base-Backbone interact. energy: -1.961 local terms energy: -181.172901 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -27.089 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: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -493.492604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.492604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.492604 (E_RNA) where: Base-Base interactions energy: -331.710 where: short stacking energy: -145.169 Base-Backbone interact. energy: 0.136 local terms energy: -161.918981 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -444.835030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.835030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.835030 (E_RNA) where: Base-Base interactions energy: -297.476 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.069 local terms energy: -147.290637 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -275.161754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.161754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.161754 (E_RNA) where: Base-Base interactions energy: -135.345 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.831 local terms energy: -138.985311 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -297.020452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.020452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.020452 (E_RNA) where: Base-Base interactions energy: -172.532 where: short stacking energy: -83.192 Base-Backbone interact. energy: -0.767 local terms energy: -123.721956 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -8.319 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -200.137329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.137329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.137329 (E_RNA) where: Base-Base interactions energy: -86.963 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.725 local terms energy: -112.449459 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -6.218 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -731.295856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.295856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.295856 (E_RNA) where: Base-Base interactions energy: -515.454 where: short stacking energy: -206.117 Base-Backbone interact. energy: 1.280 local terms energy: -217.121468 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -660.990663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.990663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.990663 (E_RNA) where: Base-Base interactions energy: -451.794 where: short stacking energy: -186.466 Base-Backbone interact. energy: -1.995 local terms energy: -207.202196 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -607.508909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.508909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.508909 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.888 local terms energy: -202.798913 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.323 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -599.808278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808278 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.849 local terms energy: -197.453176 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -551.909600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.909600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.909600 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -157.872 Base-Backbone interact. energy: -1.490 local terms energy: -173.238405 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.365 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -486.054803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.054803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054803 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -138.532 Base-Backbone interact. energy: 0.700 local terms energy: -159.496692 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -447.197944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.197944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.197944 (E_RNA) where: Base-Base interactions energy: -300.856 where: short stacking energy: -120.723 Base-Backbone interact. energy: 0.616 local terms energy: -146.958490 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -22.870 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -300.923884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.923884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.923884 (E_RNA) where: Base-Base interactions energy: -159.201 where: short stacking energy: -70.082 Base-Backbone interact. energy: 0.052 local terms energy: -141.774644 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -297.007100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.007100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.007100 (E_RNA) where: Base-Base interactions energy: -172.502 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.675 local terms energy: -123.830214 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -215.795149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.795149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.795149 (E_RNA) where: Base-Base interactions energy: -102.844 where: short stacking energy: -52.289 Base-Backbone interact. energy: 0.189 local terms energy: -113.139631 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -16.205 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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -721.703682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.703682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.703682 (E_RNA) where: Base-Base interactions energy: -503.546 where: short stacking energy: -205.547 Base-Backbone interact. energy: -0.243 local terms energy: -217.914585 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -634.259303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.259303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.259303 (E_RNA) where: Base-Base interactions energy: -426.904 where: short stacking energy: -194.147 Base-Backbone interact. energy: -1.470 local terms energy: -205.884536 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -54.092 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -641.252000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.252000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.252000 (E_RNA) where: Base-Base interactions energy: -449.547 where: short stacking energy: -187.753 Base-Backbone interact. energy: -1.347 local terms energy: -190.358006 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -586.367645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.367645 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.269 local terms energy: -184.337615 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -532.684191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.684191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684191 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.771 local terms energy: -157.715501 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -494.570507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.570507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.570507 (E_RNA) where: Base-Base interactions energy: -335.556 where: short stacking energy: -144.318 Base-Backbone interact. energy: -1.489 local terms energy: -157.525938 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -467.000200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.000200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.000200 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.345 local terms energy: -164.948729 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -316.013586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.013586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.013586 (E_RNA) where: Base-Base interactions energy: -175.901 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.514 local terms energy: -139.597667 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -298.655937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.655937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.655937 (E_RNA) where: Base-Base interactions energy: -165.767 where: short stacking energy: -91.952 Base-Backbone interact. energy: 0.900 local terms energy: -133.788891 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -19.652 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -215.674010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.674010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674010 (E_RNA) where: Base-Base interactions energy: -105.191 where: short stacking energy: -63.180 Base-Backbone interact. energy: -1.094 local terms energy: -109.389853 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -712.300547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.300547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.300547 (E_RNA) where: Base-Base interactions energy: -501.347 where: short stacking energy: -208.112 Base-Backbone interact. energy: -1.474 local terms energy: -209.480371 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -61.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -645.706172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.706172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.706172 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.621 local terms energy: -205.291479 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -55.665 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -646.418937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.418937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.418937 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -191.704 Base-Backbone interact. energy: -1.121 local terms energy: -197.037952 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -592.007650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007650 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.559 local terms energy: -175.124554 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -532.470892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.470892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.470892 (E_RNA) where: Base-Base interactions energy: -363.165 where: short stacking energy: -154.059 Base-Backbone interact. energy: -1.687 local terms energy: -167.618693 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -495.979198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.979198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.979198 (E_RNA) where: Base-Base interactions energy: -342.768 where: short stacking energy: -133.653 Base-Backbone interact. energy: -1.794 local terms energy: -151.417888 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -460.631584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.631584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.631584 (E_RNA) where: Base-Base interactions energy: -291.746 where: short stacking energy: -139.810 Base-Backbone interact. energy: 0.135 local terms energy: -169.020049 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -323.064760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.064760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.064760 (E_RNA) where: Base-Base interactions energy: -177.447 where: short stacking energy: -99.932 Base-Backbone interact. energy: -0.196 local terms energy: -145.421901 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -310.383844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.383844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.383844 (E_RNA) where: Base-Base interactions energy: -180.063 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.381 local terms energy: -129.939753 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -204.231305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.231305 (E_RNA) where: Base-Base interactions energy: -80.395 where: short stacking energy: -51.834 Base-Backbone interact. energy: -0.856 local terms energy: -122.981192 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -1.220 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: 243 Temperature: 0.900000 Total energy: -713.901048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.901048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.901048 (E_RNA) where: Base-Base interactions energy: -490.061 where: short stacking energy: -205.672 Base-Backbone interact. energy: 0.537 local terms energy: -224.376773 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -641.032034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.032034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.032034 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -195.050 Base-Backbone interact. energy: -1.191 local terms energy: -201.268883 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -634.844644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.844644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.844644 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.403 local terms energy: -195.615070 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -564.718967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718967 (E_RNA) where: Base-Base interactions energy: -378.894 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.460 local terms energy: -185.365633 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -41.478 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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -521.808714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.808714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808714 (E_RNA) where: Base-Base interactions energy: -342.651 where: short stacking energy: -161.468 Base-Backbone interact. energy: -1.561 local terms energy: -177.596957 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -495.062054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.062054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.062054 (E_RNA) where: Base-Base interactions energy: -344.109 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.507 local terms energy: -150.446756 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -38.617 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -476.625267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.625267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.625267 (E_RNA) where: Base-Base interactions energy: -318.443 where: short stacking energy: -150.872 Base-Backbone interact. energy: 0.533 local terms energy: -158.715664 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -44.602 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -305.225434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.225434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.225434 (E_RNA) where: Base-Base interactions energy: -168.312 where: short stacking energy: -89.406 Base-Backbone interact. energy: 0.006 local terms energy: -136.918581 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -302.366654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.366654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.366654 (E_RNA) where: Base-Base interactions energy: -169.206 where: short stacking energy: -86.810 Base-Backbone interact. energy: 0.679 local terms energy: -133.839341 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -231.891391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.891391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.891391 (E_RNA) where: Base-Base interactions energy: -109.354 where: short stacking energy: -65.680 Base-Backbone interact. energy: 2.500 local terms energy: -125.037012 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -711.586802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.586802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.586802 (E_RNA) where: Base-Base interactions energy: -495.106 where: short stacking energy: -207.839 Base-Backbone interact. energy: -0.857 local terms energy: -215.623658 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -633.865585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.865585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.865585 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -190.484 Base-Backbone interact. energy: -1.921 local terms energy: -213.382871 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -57.145 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -639.924845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.924845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.924845 (E_RNA) where: Base-Base interactions energy: -455.241 where: short stacking energy: -189.727 Base-Backbone interact. energy: -1.784 local terms energy: -182.898999 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -52.299 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -584.088612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088612 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.844 local terms energy: -191.382396 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.688 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -520.881798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.881798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.881798 (E_RNA) where: Base-Base interactions energy: -342.131 where: short stacking energy: -156.277 Base-Backbone interact. energy: -2.535 local terms energy: -176.215451 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -468.271287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.271287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.271287 (E_RNA) where: Base-Base interactions energy: -309.127 where: short stacking energy: -141.228 Base-Backbone interact. energy: 0.968 local terms energy: -160.112671 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -24.956 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -475.556426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.556426 (E_RNA) where: Base-Base interactions energy: -327.816 where: short stacking energy: -144.780 Base-Backbone interact. energy: -1.334 local terms energy: -146.406454 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -382.654961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.654961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.654961 (E_RNA) where: Base-Base interactions energy: -252.059 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.694 local terms energy: -129.902265 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -13.859 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: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -304.274808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.274808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.274808 (E_RNA) where: Base-Base interactions energy: -167.507 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.510 local terms energy: -136.257415 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -15.650 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -229.519204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.519204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.519204 (E_RNA) where: Base-Base interactions energy: -110.747 where: short stacking energy: -66.371 Base-Backbone interact. energy: 1.530 local terms energy: -120.302671 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -1.082 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -688.393792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.393792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.393792 (E_RNA) where: Base-Base interactions energy: -488.054 where: short stacking energy: -206.954 Base-Backbone interact. energy: -0.030 local terms energy: -200.309637 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -652.293657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.293657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.293657 (E_RNA) where: Base-Base interactions energy: -457.663 where: short stacking energy: -181.338 Base-Backbone interact. energy: -0.860 local terms energy: -193.770680 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -622.451879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.451879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.451879 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -184.240 Base-Backbone interact. energy: -1.012 local terms energy: -220.161505 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -606.156452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.156452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156452 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -197.716 Base-Backbone interact. energy: -0.121 local terms energy: -197.712365 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -536.827950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827950 (E_RNA) where: Base-Base interactions energy: -364.306 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.253 local terms energy: -172.269783 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -504.045608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.045608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.045608 (E_RNA) where: Base-Base interactions energy: -328.384 where: short stacking energy: -144.824 Base-Backbone interact. energy: -2.693 local terms energy: -172.968702 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -41.492 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -461.858099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.858099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.858099 (E_RNA) where: Base-Base interactions energy: -318.017 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.462 local terms energy: -143.378298 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -338.056667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.056667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.056667 (E_RNA) where: Base-Base interactions energy: -185.545 where: short stacking energy: -87.756 Base-Backbone interact. energy: -0.959 local terms energy: -151.552210 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -24.999 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -368.566789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.566789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.566789 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -106.640 Base-Backbone interact. energy: -1.018 local terms energy: -131.119012 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -204.980130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.980130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.980130 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -62.722 Base-Backbone interact. energy: -0.368 local terms energy: -88.555916 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: 3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -703.667004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.667004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.667004 (E_RNA) where: Base-Base interactions energy: -491.602 where: short stacking energy: -208.186 Base-Backbone interact. energy: -0.696 local terms energy: -211.369051 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -654.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.488871 (E_RNA) where: Base-Base interactions energy: -457.875 where: short stacking energy: -187.446 Base-Backbone interact. energy: -1.468 local terms energy: -195.145788 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -614.533597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.533597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.533597 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -205.305 Base-Backbone interact. energy: 0.830 local terms energy: -194.517727 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -57.911 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -606.419714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.419714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419714 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -184.001 Base-Backbone interact. energy: -0.144 local terms energy: -200.776558 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -547.281910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.281910 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.219 local terms energy: -170.277660 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -501.613021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.613021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.613021 (E_RNA) where: Base-Base interactions energy: -329.599 where: short stacking energy: -143.072 Base-Backbone interact. energy: -2.342 local terms energy: -169.672174 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -433.941819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.941819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.941819 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -120.051 Base-Backbone interact. energy: 0.427 local terms energy: -148.520110 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -370.128983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.128983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.128983 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -111.759 Base-Backbone interact. energy: -0.038 local terms energy: -137.905637 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -406.660320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.660320 (E_RNA) where: Base-Base interactions energy: -257.716 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.495 local terms energy: -148.448886 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -179.349638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.349638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.349638 (E_RNA) where: Base-Base interactions energy: -59.131 where: short stacking energy: -46.319 Base-Backbone interact. energy: 4.762 local terms energy: -124.980421 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -701.947489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.947489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.947489 (E_RNA) where: Base-Base interactions energy: -486.441 where: short stacking energy: -199.180 Base-Backbone interact. energy: -0.974 local terms energy: -214.532546 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -61.612 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -657.012702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.012702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.012702 (E_RNA) where: Base-Base interactions energy: -445.790 where: short stacking energy: -190.553 Base-Backbone interact. energy: -1.144 local terms energy: -210.078590 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -59.513 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -627.316828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.316828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.316828 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -192.856 Base-Backbone interact. energy: 2.453 local terms energy: -204.790383 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -59.703 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: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -591.163209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.163209 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -180.182 Base-Backbone interact. energy: -0.490 local terms energy: -196.038299 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -527.190542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.190542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.190542 (E_RNA) where: Base-Base interactions energy: -352.818 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.340 local terms energy: -174.032254 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -500.687015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.687015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.687015 (E_RNA) where: Base-Base interactions energy: -332.529 where: short stacking energy: -147.233 Base-Backbone interact. energy: 0.742 local terms energy: -168.900038 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -447.887188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.887188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.887188 (E_RNA) where: Base-Base interactions energy: -288.412 where: short stacking energy: -113.587 Base-Backbone interact. energy: -1.579 local terms energy: -157.896337 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -19.569 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: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -419.942933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.942933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.942933 (E_RNA) where: Base-Base interactions energy: -263.382 where: short stacking energy: -121.771 Base-Backbone interact. energy: -1.040 local terms energy: -155.520919 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -369.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.952291 (E_RNA) where: Base-Base interactions energy: -246.180 where: short stacking energy: -104.725 Base-Backbone interact. energy: -1.604 local terms energy: -122.167769 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -21.456 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -179.751871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.751871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.751871 (E_RNA) where: Base-Base interactions energy: -65.981 where: short stacking energy: -38.489 Base-Backbone interact. energy: 1.333 local terms energy: -115.104201 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: 3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -695.939473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.939473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.939473 (E_RNA) where: Base-Base interactions energy: -480.732 where: short stacking energy: -199.083 Base-Backbone interact. energy: -0.581 local terms energy: -214.626516 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -659.809634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.809634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.809634 (E_RNA) where: Base-Base interactions energy: -456.942 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.967 local terms energy: -201.899791 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -661.141167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.141167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.141167 (E_RNA) where: Base-Base interactions energy: -447.051 where: short stacking energy: -204.554 Base-Backbone interact. energy: -0.041 local terms energy: -214.049289 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -569.842734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842734 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -182.272 Base-Backbone interact. energy: -0.007 local terms energy: -200.382171 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -53.501 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -549.005505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.005505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.005505 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -170.758 Base-Backbone interact. energy: -1.051 local terms energy: -175.436774 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.264 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: 248 Temperature: 1.150000 Total energy: -499.038421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.038421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038421 (E_RNA) where: Base-Base interactions energy: -324.882 where: short stacking energy: -157.517 Base-Backbone interact. energy: -1.120 local terms energy: -173.037002 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -475.015489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015489 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -128.647 Base-Backbone interact. energy: -1.086 local terms energy: -168.738476 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -440.756836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.756836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.756836 (E_RNA) where: Base-Base interactions energy: -279.259 where: short stacking energy: -122.164 Base-Backbone interact. energy: -1.760 local terms energy: -159.738220 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -322.058884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.058884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.058884 (E_RNA) where: Base-Base interactions energy: -192.605 where: short stacking energy: -82.223 Base-Backbone interact. energy: 0.001 local terms energy: -129.454566 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -167.505299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.505299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.505299 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -43.554 Base-Backbone interact. energy: -2.695 local terms energy: -100.901545 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -691.676700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.676700 (E_RNA) where: Base-Base interactions energy: -471.247 where: short stacking energy: -195.517 Base-Backbone interact. energy: -0.311 local terms energy: -220.118530 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -657.581721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.581721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.581721 (E_RNA) where: Base-Base interactions energy: -460.216 where: short stacking energy: -199.528 Base-Backbone interact. energy: -1.843 local terms energy: -195.522951 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -30.356 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -664.168359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.168359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.168359 (E_RNA) where: Base-Base interactions energy: -454.687 where: short stacking energy: -209.782 Base-Backbone interact. energy: -0.019 local terms energy: -209.462468 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -62.710 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -563.070526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.070526 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -168.972 Base-Backbone interact. energy: 0.417 local terms energy: -181.708337 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -528.577939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577939 (E_RNA) where: Base-Base interactions energy: -353.693 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.773 local terms energy: -174.112228 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -42.083 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: 249 Temperature: 1.150000 Total energy: -510.202459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.202459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.202459 (E_RNA) where: Base-Base interactions energy: -328.950 where: short stacking energy: -141.198 Base-Backbone interact. energy: -1.166 local terms energy: -180.087285 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -478.583054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.583054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.583054 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -130.926 Base-Backbone interact. energy: -0.947 local terms energy: -157.921143 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -461.059423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.059423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.059423 (E_RNA) where: Base-Base interactions energy: -304.148 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.721 local terms energy: -156.189818 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -312.276737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.276737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.276737 (E_RNA) where: Base-Base interactions energy: -175.999 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.498 local terms energy: -135.780090 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -165.442583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.442583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.442583 (E_RNA) where: Base-Base interactions energy: -49.740 where: short stacking energy: -46.675 Base-Backbone interact. energy: -0.810 local terms energy: -114.892184 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -665.919753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.919753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.919753 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -188.691 Base-Backbone interact. energy: -0.864 local terms energy: -220.651033 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -683.320317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.320317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.320317 (E_RNA) where: Base-Base interactions energy: -458.953 where: short stacking energy: -197.145 Base-Backbone interact. energy: -0.723 local terms energy: -223.644813 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -63.740 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -640.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.262152 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -187.823 Base-Backbone interact. energy: 0.428 local terms energy: -208.875205 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -569.432750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.432750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.432750 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.969 local terms energy: -195.171660 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -51.849 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -503.837813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.837813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837813 (E_RNA) where: Base-Base interactions energy: -345.938 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.719 local terms energy: -157.180683 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -14.919 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -493.796601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.796601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.796601 (E_RNA) where: Base-Base interactions energy: -314.045 where: short stacking energy: -145.066 Base-Backbone interact. energy: -1.631 local terms energy: -178.120311 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -452.839316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.839316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.839316 (E_RNA) where: Base-Base interactions energy: -287.818 where: short stacking energy: -130.975 Base-Backbone interact. energy: 0.720 local terms energy: -165.741445 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -451.129493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.129493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.129493 (E_RNA) where: Base-Base interactions energy: -296.299 where: short stacking energy: -116.991 Base-Backbone interact. energy: 0.506 local terms energy: -155.336589 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -316.136615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.136615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.136615 (E_RNA) where: Base-Base interactions energy: -185.670 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.625 local terms energy: -129.841797 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -167.431729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.431729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.431729 (E_RNA) where: Base-Base interactions energy: -52.573 where: short stacking energy: -47.931 Base-Backbone interact. energy: 1.422 local terms energy: -116.280161 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -667.499309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.499309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.499309 (E_RNA) where: Base-Base interactions energy: -456.207 where: short stacking energy: -190.191 Base-Backbone interact. energy: -1.478 local terms energy: -209.814385 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -656.435894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.435894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.435894 (E_RNA) where: Base-Base interactions energy: -465.756 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.208 local terms energy: -190.471901 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -660.538622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.538622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.538622 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -192.723 Base-Backbone interact. energy: -2.789 local terms energy: -206.926954 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -58.868 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -533.879029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.879029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.879029 (E_RNA) where: Base-Base interactions energy: -340.568 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.266 local terms energy: -193.044718 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -43.362 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: 251 Temperature: 1.100000 Total energy: -563.676647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.676647 (E_RNA) where: Base-Base interactions energy: -370.730 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.307 local terms energy: -192.639087 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -496.692043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.692043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.692043 (E_RNA) where: Base-Base interactions energy: -329.639 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.226 local terms energy: -166.827311 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -440.656056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.656056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.656056 (E_RNA) where: Base-Base interactions energy: -274.762 where: short stacking energy: -126.700 Base-Backbone interact. energy: 2.159 local terms energy: -168.052690 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -32.590 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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -457.873805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.873805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.873805 (E_RNA) where: Base-Base interactions energy: -301.771 where: short stacking energy: -121.749 Base-Backbone interact. energy: -0.346 local terms energy: -155.757119 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -310.335683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.335683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.335683 (E_RNA) where: Base-Base interactions energy: -187.078 where: short stacking energy: -98.788 Base-Backbone interact. energy: -1.644 local terms energy: -121.613395 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -170.927361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.927361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.927361 (E_RNA) where: Base-Base interactions energy: -64.567 where: short stacking energy: -42.257 Base-Backbone interact. energy: -0.144 local terms energy: -106.216757 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -676.721473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.721473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.721473 (E_RNA) where: Base-Base interactions energy: -458.538 where: short stacking energy: -191.673 Base-Backbone interact. energy: -2.240 local terms energy: -215.943258 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -675.672662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.672662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.672662 (E_RNA) where: Base-Base interactions energy: -466.490 where: short stacking energy: -209.519 Base-Backbone interact. energy: -0.387 local terms energy: -208.795364 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -22.887 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -663.865732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.865732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.865732 (E_RNA) where: Base-Base interactions energy: -456.334 where: short stacking energy: -190.709 Base-Backbone interact. energy: -0.174 local terms energy: -207.357849 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -59.936 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -538.222734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.222734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222734 (E_RNA) where: Base-Base interactions energy: -348.883 where: short stacking energy: -145.581 Base-Backbone interact. energy: -1.990 local terms energy: -187.350322 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -563.803702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803702 (E_RNA) where: Base-Base interactions energy: -370.392 where: short stacking energy: -165.442 Base-Backbone interact. energy: 2.459 local terms energy: -195.870688 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -509.951936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.951936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.951936 (E_RNA) where: Base-Base interactions energy: -333.398 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.318 local terms energy: -176.236029 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -486.896692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.896692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.896692 (E_RNA) where: Base-Base interactions energy: -325.150 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.428 local terms energy: -161.318862 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -444.244070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.244070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.244070 (E_RNA) where: Base-Base interactions energy: -299.001 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.409 local terms energy: -144.833584 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -21.982 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: 252 Temperature: 1.300000 Total energy: -298.868023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.868023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.868023 (E_RNA) where: Base-Base interactions energy: -170.019 where: short stacking energy: -91.317 Base-Backbone interact. energy: -1.445 local terms energy: -127.403909 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -184.804755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.804755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.804755 (E_RNA) where: Base-Base interactions energy: -69.100 where: short stacking energy: -68.099 Base-Backbone interact. energy: -0.474 local terms energy: -115.231654 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: 0.209 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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -665.747078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.747078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.747078 (E_RNA) where: Base-Base interactions energy: -464.418 where: short stacking energy: -181.035 Base-Backbone interact. energy: -1.917 local terms energy: -199.412714 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -672.021597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.021597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.021597 (E_RNA) where: Base-Base interactions energy: -457.256 where: short stacking energy: -203.930 Base-Backbone interact. energy: -0.015 local terms energy: -214.750489 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -63.495 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -650.473774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.473774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.473774 (E_RNA) where: Base-Base interactions energy: -451.463 where: short stacking energy: -185.929 Base-Backbone interact. energy: -0.083 local terms energy: -198.928016 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -58.177 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -556.856129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.856129 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.792 local terms energy: -180.059651 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -538.695295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695295 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -144.265 Base-Backbone interact. energy: 1.120 local terms energy: -180.163186 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -490.425821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.425821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425821 (E_RNA) where: Base-Base interactions energy: -333.491 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.286 local terms energy: -156.648676 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -36.602 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -476.434743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.434743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.434743 (E_RNA) where: Base-Base interactions energy: -313.371 where: short stacking energy: -132.885 Base-Backbone interact. energy: -1.803 local terms energy: -161.261059 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -430.729499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.729499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.729499 (E_RNA) where: Base-Base interactions energy: -294.714 where: short stacking energy: -122.604 Base-Backbone interact. energy: -1.036 local terms energy: -134.979349 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -263.116151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.116151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.116151 (E_RNA) where: Base-Base interactions energy: -145.010 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.791 local terms energy: -117.314996 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -179.667653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.667653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.667653 (E_RNA) where: Base-Base interactions energy: -80.800 where: short stacking energy: -54.102 Base-Backbone interact. energy: 0.283 local terms energy: -99.150756 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: 5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -698.976023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.976023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.976023 (E_RNA) where: Base-Base interactions energy: -480.643 where: short stacking energy: -207.348 Base-Backbone interact. energy: 1.400 local terms energy: -219.732161 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -655.772030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.772030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.772030 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -181.772 Base-Backbone interact. energy: -1.036 local terms energy: -200.409050 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -26.602 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -662.876109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.876109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.876109 (E_RNA) where: Base-Base interactions energy: -464.340 where: short stacking energy: -199.515 Base-Backbone interact. energy: -0.136 local terms energy: -198.400116 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -559.708109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.708109 (E_RNA) where: Base-Base interactions energy: -371.542 where: short stacking energy: -178.615 Base-Backbone interact. energy: -1.620 local terms energy: -186.546371 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -528.023611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.023611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.023611 (E_RNA) where: Base-Base interactions energy: -351.605 where: short stacking energy: -157.415 Base-Backbone interact. energy: -1.201 local terms energy: -175.217841 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -513.137208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.137208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.137208 (E_RNA) where: Base-Base interactions energy: -341.869 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.038 local terms energy: -171.230268 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -31.468 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: 254 Temperature: 1.200000 Total energy: -472.056400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.056400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.056400 (E_RNA) where: Base-Base interactions energy: -309.714 where: short stacking energy: -142.307 Base-Backbone interact. energy: -1.049 local terms energy: -161.293750 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -417.468696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.468696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.468696 (E_RNA) where: Base-Base interactions energy: -271.941 where: short stacking energy: -119.654 Base-Backbone interact. energy: 1.711 local terms energy: -147.238597 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -248.408568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.408568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.408568 (E_RNA) where: Base-Base interactions energy: -123.913 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.083 local terms energy: -124.412603 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -173.745410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.745410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.745410 (E_RNA) where: Base-Base interactions energy: -58.630 where: short stacking energy: -47.192 Base-Backbone interact. energy: 0.875 local terms energy: -115.989572 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -683.371138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.371138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.371138 (E_RNA) where: Base-Base interactions energy: -464.153 where: short stacking energy: -205.819 Base-Backbone interact. energy: -0.734 local terms energy: -218.484315 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -675.967085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.967085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.967085 (E_RNA) where: Base-Base interactions energy: -471.713 where: short stacking energy: -210.280 Base-Backbone interact. energy: 3.515 local terms energy: -207.768397 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -631.139429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.139429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.139429 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -181.559 Base-Backbone interact. energy: 0.613 local terms energy: -195.085598 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -44.183 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -583.537901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.537901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537901 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -172.704 Base-Backbone interact. energy: -1.918 local terms energy: -186.022256 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -522.976351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.976351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.976351 (E_RNA) where: Base-Base interactions energy: -344.334 where: short stacking energy: -145.734 Base-Backbone interact. energy: -2.678 local terms energy: -175.964545 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -490.621839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.621839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621839 (E_RNA) where: Base-Base interactions energy: -314.123 where: short stacking energy: -137.076 Base-Backbone interact. energy: -2.340 local terms energy: -174.158279 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -482.270829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270829 (E_RNA) where: Base-Base interactions energy: -316.290 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.298 local terms energy: -165.683106 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -363.971220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.971220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.971220 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -96.860 Base-Backbone interact. energy: -2.051 local terms energy: -131.428881 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -268.118878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.118878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.118878 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.780 local terms energy: -119.734379 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -185.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.153483 (E_RNA) where: Base-Base interactions energy: -71.093 where: short stacking energy: -60.713 Base-Backbone interact. energy: -0.612 local terms energy: -113.448541 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -704.284988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.284988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.284988 (E_RNA) where: Base-Base interactions energy: -484.966 where: short stacking energy: -221.382 Base-Backbone interact. energy: -0.290 local terms energy: -219.028601 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -27.991 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -670.759718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.759718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.759718 (E_RNA) where: Base-Base interactions energy: -470.889 where: short stacking energy: -212.616 Base-Backbone interact. energy: 1.257 local terms energy: -201.127261 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -58.962 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -632.305992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.305992 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.180 local terms energy: -196.983878 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -575.986901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986901 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.679 local terms energy: -198.114490 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -526.245012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.245012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.245012 (E_RNA) where: Base-Base interactions energy: -335.636 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.929 local terms energy: -189.680541 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -521.051765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051765 (E_RNA) where: Base-Base interactions energy: -338.111 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.192 local terms energy: -182.748474 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -468.099619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.099619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099619 (E_RNA) where: Base-Base interactions energy: -305.729 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.158 local terms energy: -162.212525 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -25.873 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -390.178007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.178007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.178007 (E_RNA) where: Base-Base interactions energy: -247.493 where: short stacking energy: -115.449 Base-Backbone interact. energy: -1.347 local terms energy: -141.337968 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -281.425998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.425998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.425998 (E_RNA) where: Base-Base interactions energy: -156.675 where: short stacking energy: -86.217 Base-Backbone interact. energy: -0.837 local terms energy: -123.913582 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -14.198 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -181.868738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.868738 (E_RNA) where: Base-Base interactions energy: -64.122 where: short stacking energy: -55.533 Base-Backbone interact. energy: 0.207 local terms energy: -117.954044 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: 3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -692.660202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.660202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.660202 (E_RNA) where: Base-Base interactions energy: -470.900 where: short stacking energy: -219.217 Base-Backbone interact. energy: -1.051 local terms energy: -220.709230 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -658.547736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.547736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.547736 (E_RNA) where: Base-Base interactions energy: -464.782 where: short stacking energy: -201.828 Base-Backbone interact. energy: -0.251 local terms energy: -193.514592 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -644.295256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.295256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.295256 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -168.345 Base-Backbone interact. energy: 0.875 local terms energy: -201.584264 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -536.002896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.002896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.002896 (E_RNA) where: Base-Base interactions energy: -353.020 where: short stacking energy: -164.176 Base-Backbone interact. energy: 1.173 local terms energy: -184.156093 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.322 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -562.515628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.515628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515628 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -176.901 Base-Backbone interact. energy: -1.054 local terms energy: -180.723593 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -30.122 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -497.332314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.332314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.332314 (E_RNA) where: Base-Base interactions energy: -332.539 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.366 local terms energy: -164.427181 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -482.032526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.032526 (E_RNA) where: Base-Base interactions energy: -315.893 where: short stacking energy: -134.485 Base-Backbone interact. energy: 0.024 local terms energy: -166.162872 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -381.964813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.964813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.964813 (E_RNA) where: Base-Base interactions energy: -232.571 where: short stacking energy: -105.723 Base-Backbone interact. energy: -1.619 local terms energy: -147.774849 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -320.967836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.967836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.967836 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -98.612 Base-Backbone interact. energy: -0.191 local terms energy: -134.249396 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -172.345058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.345058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.345058 (E_RNA) where: Base-Base interactions energy: -55.903 where: short stacking energy: -54.120 Base-Backbone interact. energy: -0.213 local terms energy: -116.229130 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -694.386152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.386152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.386152 (E_RNA) where: Base-Base interactions energy: -474.311 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.168 local terms energy: -219.906715 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -67.820 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: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -659.111715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.111715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.111715 (E_RNA) where: Base-Base interactions energy: -462.078 where: short stacking energy: -193.377 Base-Backbone interact. energy: -0.298 local terms energy: -196.735093 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -47.458 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -621.126972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.126972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.126972 (E_RNA) where: Base-Base interactions energy: -434.717 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.738 local terms energy: -185.672230 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -547.776574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776574 (E_RNA) where: Base-Base interactions energy: -361.247 where: short stacking energy: -165.144 Base-Backbone interact. energy: 0.977 local terms energy: -187.506953 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -564.639024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.639024 (E_RNA) where: Base-Base interactions energy: -370.420 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.094 local terms energy: -194.125241 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -29.152 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -457.152994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.152994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.152994 (E_RNA) where: Base-Base interactions energy: -307.512 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.752 local terms energy: -148.889926 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -384.718258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.718258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.718258 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.656 local terms energy: -145.442173 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -435.831259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.831259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.831259 (E_RNA) where: Base-Base interactions energy: -287.839 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.253 local terms energy: -147.739190 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -25.219 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -300.271330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.271330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.271330 (E_RNA) where: Base-Base interactions energy: -154.664 where: short stacking energy: -79.674 Base-Backbone interact. energy: -1.994 local terms energy: -143.612980 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -190.198583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.198583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.198583 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -55.264 Base-Backbone interact. energy: -0.250 local terms energy: -111.506440 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -697.177392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.177392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.177392 (E_RNA) where: Base-Base interactions energy: -464.328 where: short stacking energy: -211.400 Base-Backbone interact. energy: -0.679 local terms energy: -232.170923 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -670.134494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.134494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.134494 (E_RNA) where: Base-Base interactions energy: -457.934 where: short stacking energy: -196.636 Base-Backbone interact. energy: -0.263 local terms energy: -211.937037 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -57.917 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -623.180726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.180726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.180726 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -174.967 Base-Backbone interact. energy: -1.150 local terms energy: -204.752864 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -555.432937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432937 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.586 local terms energy: -203.278393 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -48.275 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: 259 Temperature: 1.100000 Total energy: -543.799191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.799191 (E_RNA) where: Base-Base interactions energy: -358.496 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.526 local terms energy: -184.777493 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -48.800 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -500.156591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.156591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.156591 (E_RNA) where: Base-Base interactions energy: -322.430 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.080 local terms energy: -177.646025 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -404.120813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.120813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.120813 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -129.338 Base-Backbone interact. energy: -0.612 local terms energy: -140.696635 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -26.063 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -468.433375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.433375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.433375 (E_RNA) where: Base-Base interactions energy: -309.924 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.926 local terms energy: -157.583728 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -32.788 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: 259 Temperature: 1.300000 Total energy: -308.647571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.647571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.647571 (E_RNA) where: Base-Base interactions energy: -179.786 where: short stacking energy: -86.603 Base-Backbone interact. energy: 3.191 local terms energy: -132.053006 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -18.715 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -186.084654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.084654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.084654 (E_RNA) where: Base-Base interactions energy: -70.006 where: short stacking energy: -58.839 Base-Backbone interact. energy: 1.317 local terms energy: -117.395216 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -674.148306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.148306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.148306 (E_RNA) where: Base-Base interactions energy: -461.029 where: short stacking energy: -206.333 Base-Backbone interact. energy: -0.131 local terms energy: -212.988199 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -650.802581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.802581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.802581 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -193.037 Base-Backbone interact. energy: -0.011 local terms energy: -205.932703 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -613.907179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.907179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.907179 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -173.819 Base-Backbone interact. energy: 1.816 local terms energy: -186.855878 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -576.610402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610402 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -183.695 Base-Backbone interact. energy: -0.599 local terms energy: -195.506333 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -505.678173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.678173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.678173 (E_RNA) where: Base-Base interactions energy: -338.728 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.077 local terms energy: -166.873516 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -21.179 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -485.590162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.590162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590162 (E_RNA) where: Base-Base interactions energy: -312.071 where: short stacking energy: -137.953 Base-Backbone interact. energy: -1.060 local terms energy: -172.458567 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -34.424 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -471.847757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.847757 (E_RNA) where: Base-Base interactions energy: -323.308 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.552 local terms energy: -147.987923 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -370.852000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.852000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.852000 (E_RNA) where: Base-Base interactions energy: -241.275 where: short stacking energy: -103.638 Base-Backbone interact. energy: -0.664 local terms energy: -128.913402 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -301.591922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.591922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.591922 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -82.806 Base-Backbone interact. energy: -0.697 local terms energy: -130.069535 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -14.280 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -168.315773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.315773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.315773 (E_RNA) where: Base-Base interactions energy: -50.777 where: short stacking energy: -47.551 Base-Backbone interact. energy: 2.323 local terms energy: -119.862457 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -674.207409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.207409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.207409 (E_RNA) where: Base-Base interactions energy: -461.828 where: short stacking energy: -202.857 Base-Backbone interact. energy: -0.206 local terms energy: -212.172449 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -662.802208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.802208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.802208 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -206.305 Base-Backbone interact. energy: 0.037 local terms energy: -219.491387 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -28.014 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -624.203722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.203722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.203722 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -177.839 Base-Backbone interact. energy: -0.543 local terms energy: -192.077235 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -577.559787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559787 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -196.098 Base-Backbone interact. energy: -1.294 local terms energy: -186.078123 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -513.069865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.069865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.069865 (E_RNA) where: Base-Base interactions energy: -340.238 where: short stacking energy: -160.038 Base-Backbone interact. energy: -1.873 local terms energy: -170.958063 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -481.995193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.995193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.995193 (E_RNA) where: Base-Base interactions energy: -311.534 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.782 local terms energy: -169.679289 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -32.980 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -465.901177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.901177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.901177 (E_RNA) where: Base-Base interactions energy: -315.042 where: short stacking energy: -136.064 Base-Backbone interact. energy: 0.517 local terms energy: -151.375990 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -27.922 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -385.357807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.357807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.357807 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.494 local terms energy: -141.155906 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -23.641 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -329.369725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.369725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.369725 (E_RNA) where: Base-Base interactions energy: -189.787 where: short stacking energy: -88.084 Base-Backbone interact. energy: 1.349 local terms energy: -140.932443 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.957 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -191.240588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.240588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.240588 (E_RNA) where: Base-Base interactions energy: -81.141 where: short stacking energy: -59.603 Base-Backbone interact. energy: 3.206 local terms energy: -113.305719 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -679.476505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.476505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.476505 (E_RNA) where: Base-Base interactions energy: -457.016 where: short stacking energy: -195.843 Base-Backbone interact. energy: -0.964 local terms energy: -221.496216 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -665.711512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.711512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.711512 (E_RNA) where: Base-Base interactions energy: -453.563 where: short stacking energy: -196.326 Base-Backbone interact. energy: -0.360 local terms energy: -211.789032 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -622.242110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.242110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.242110 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -180.281 Base-Backbone interact. energy: -0.824 local terms energy: -184.398544 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -580.333731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.333731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333731 (E_RNA) where: Base-Base interactions energy: -386.847 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.535 local terms energy: -192.951960 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -514.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.307088 (E_RNA) where: Base-Base interactions energy: -350.000 where: short stacking energy: -156.288 Base-Backbone interact. energy: 1.735 local terms energy: -166.041725 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -461.075792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.075792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.075792 (E_RNA) where: Base-Base interactions energy: -295.394 where: short stacking energy: -126.572 Base-Backbone interact. energy: 0.069 local terms energy: -165.750230 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -472.610704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.610704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.610704 (E_RNA) where: Base-Base interactions energy: -318.771 where: short stacking energy: -130.838 Base-Backbone interact. energy: 0.234 local terms energy: -154.073556 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -360.857068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.857068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857068 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -110.613 Base-Backbone interact. energy: 0.124 local terms energy: -130.974673 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -336.097704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.097704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.097704 (E_RNA) where: Base-Base interactions energy: -190.835 where: short stacking energy: -84.995 Base-Backbone interact. energy: 2.232 local terms energy: -147.494379 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -182.791819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.791819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.791819 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.729 local terms energy: -100.446058 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -683.353226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.353226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.353226 (E_RNA) where: Base-Base interactions energy: -467.501 where: short stacking energy: -211.478 Base-Backbone interact. energy: -0.005 local terms energy: -215.846795 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -64.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -638.757837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.757837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.757837 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -181.958 Base-Backbone interact. energy: -1.268 local terms energy: -203.470715 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.340 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -648.262882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.262882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.262882 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -197.777 Base-Backbone interact. energy: -0.442 local terms energy: -198.821557 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -55.238 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -565.049679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.049679 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -175.688 Base-Backbone interact. energy: -0.703 local terms energy: -193.955311 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -513.787682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.787682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.787682 (E_RNA) where: Base-Base interactions energy: -336.512 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.840 local terms energy: -176.435396 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -45.565 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -483.392381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.392381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.392381 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.673 local terms energy: -164.413453 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -443.191099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.191099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.191099 (E_RNA) where: Base-Base interactions energy: -297.316 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.393 local terms energy: -145.481710 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -28.137 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -333.489285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.489285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.489285 (E_RNA) where: Base-Base interactions energy: -195.039 where: short stacking energy: -88.607 Base-Backbone interact. energy: -0.137 local terms energy: -138.313570 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -326.790849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.790849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.790849 (E_RNA) where: Base-Base interactions energy: -194.489 where: short stacking energy: -105.822 Base-Backbone interact. energy: 0.337 local terms energy: -132.638633 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -20.402 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -190.117639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.117639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.117639 (E_RNA) where: Base-Base interactions energy: -77.242 where: short stacking energy: -51.276 Base-Backbone interact. energy: 1.478 local terms energy: -114.353939 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -4.374 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -672.514147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.514147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.514147 (E_RNA) where: Base-Base interactions energy: -463.679 where: short stacking energy: -205.423 Base-Backbone interact. energy: 0.114 local terms energy: -208.948727 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -65.564 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -649.410762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.410762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.410762 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -179.017 Base-Backbone interact. energy: -1.744 local terms energy: -213.552896 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -659.267299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.267299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.267299 (E_RNA) where: Base-Base interactions energy: -461.496 where: short stacking energy: -197.464 Base-Backbone interact. energy: -0.024 local terms energy: -197.747705 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -565.619020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619020 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.973 local terms energy: -198.589329 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -49.300 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -510.776686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.776686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776686 (E_RNA) where: Base-Base interactions energy: -336.509 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.976 local terms energy: -173.291520 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -484.284255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.284255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284255 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -135.559 Base-Backbone interact. energy: 3.309 local terms energy: -169.288815 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -489.767186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.767186 (E_RNA) where: Base-Base interactions energy: -321.265 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.398 local terms energy: -168.104746 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -340.421955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.421955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.421955 (E_RNA) where: Base-Base interactions energy: -215.345 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.872 local terms energy: -124.205429 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -314.242839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.242839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.242839 (E_RNA) where: Base-Base interactions energy: -175.506 where: short stacking energy: -76.481 Base-Backbone interact. energy: -0.584 local terms energy: -138.152267 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -188.079123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.079123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.079123 (E_RNA) where: Base-Base interactions energy: -70.115 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.770 local terms energy: -117.194454 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.113 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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -684.765753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.765753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.765753 (E_RNA) where: Base-Base interactions energy: -467.059 where: short stacking energy: -197.004 Base-Backbone interact. energy: -0.062 local terms energy: -217.645549 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -61.423 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -671.607867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.607867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.607867 (E_RNA) where: Base-Base interactions energy: -452.890 where: short stacking energy: -194.134 Base-Backbone interact. energy: -0.140 local terms energy: -218.577680 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -57.868 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -629.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.471493 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.678 local terms energy: -206.916732 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -49.795 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: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -544.582632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.582632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.582632 (E_RNA) where: Base-Base interactions energy: -345.105 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.461 local terms energy: -199.016734 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -496.800646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.800646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.800646 (E_RNA) where: Base-Base interactions energy: -322.572 where: short stacking energy: -142.440 Base-Backbone interact. energy: -2.093 local terms energy: -172.135799 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -477.531579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.531579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.531579 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.301 local terms energy: -170.746854 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -476.418975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.418975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.418975 (E_RNA) where: Base-Base interactions energy: -318.253 where: short stacking energy: -131.464 Base-Backbone interact. energy: 0.327 local terms energy: -158.493485 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -359.499013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.499013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.499013 (E_RNA) where: Base-Base interactions energy: -224.972 where: short stacking energy: -116.120 Base-Backbone interact. energy: 2.914 local terms energy: -137.441590 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -312.734408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.734408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.734408 (E_RNA) where: Base-Base interactions energy: -184.801 where: short stacking energy: -102.127 Base-Backbone interact. energy: 0.122 local terms energy: -128.055262 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -171.871775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.871775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.871775 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -45.887 Base-Backbone interact. energy: -0.389 local terms energy: -107.474100 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -674.295939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.295939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.295939 (E_RNA) where: Base-Base interactions energy: -459.577 where: short stacking energy: -201.726 Base-Backbone interact. energy: -0.289 local terms energy: -214.430042 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -61.135 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -674.347067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.347067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.347067 (E_RNA) where: Base-Base interactions energy: -451.704 where: short stacking energy: -198.775 Base-Backbone interact. energy: -0.221 local terms energy: -222.422902 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -60.962 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -611.071546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.071546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.071546 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -179.902 Base-Backbone interact. energy: -2.173 local terms energy: -196.237539 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.176 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -577.800903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800903 (E_RNA) where: Base-Base interactions energy: -371.054 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.414 local terms energy: -206.332660 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -493.466308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.466308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.466308 (E_RNA) where: Base-Base interactions energy: -325.262 where: short stacking energy: -154.072 Base-Backbone interact. energy: 0.323 local terms energy: -168.527859 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -490.833955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.833955 (E_RNA) where: Base-Base interactions energy: -326.688 where: short stacking energy: -131.999 Base-Backbone interact. energy: 1.521 local terms energy: -165.667002 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -487.792258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792258 (E_RNA) where: Base-Base interactions energy: -316.838 where: short stacking energy: -138.445 Base-Backbone interact. energy: 0.702 local terms energy: -171.656452 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -344.507350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507350 (E_RNA) where: Base-Base interactions energy: -191.760 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.671 local terms energy: -152.075875 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -18.203 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -326.725640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.725640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.725640 (E_RNA) where: Base-Base interactions energy: -170.079 where: short stacking energy: -84.886 Base-Backbone interact. energy: 0.101 local terms energy: -156.747429 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -177.715234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.715234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.715234 (E_RNA) where: Base-Base interactions energy: -65.694 where: short stacking energy: -42.444 Base-Backbone interact. energy: -0.449 local terms energy: -111.571738 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -686.894095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.894095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.894095 (E_RNA) where: Base-Base interactions energy: -477.736 where: short stacking energy: -208.073 Base-Backbone interact. energy: -0.341 local terms energy: -208.817211 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -60.266 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: 267 Temperature: 0.950000 Total energy: -675.425278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.425278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.425278 (E_RNA) where: Base-Base interactions energy: -464.384 where: short stacking energy: -215.887 Base-Backbone interact. energy: -0.075 local terms energy: -210.966609 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -615.751372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.751372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751372 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -180.224 Base-Backbone interact. energy: -1.487 local terms energy: -185.085745 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -529.747864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.747864 (E_RNA) where: Base-Base interactions energy: -335.295 where: short stacking energy: -153.396 Base-Backbone interact. energy: -1.056 local terms energy: -193.396782 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -493.131188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.131188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.131188 (E_RNA) where: Base-Base interactions energy: -315.752 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.402 local terms energy: -176.977136 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -505.851315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.851315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.851315 (E_RNA) where: Base-Base interactions energy: -329.223 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.393 local terms energy: -176.235008 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -471.154315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.154315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.154315 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -130.400 Base-Backbone interact. energy: -0.355 local terms energy: -152.226669 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -355.639461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.639461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.639461 (E_RNA) where: Base-Base interactions energy: -232.759 where: short stacking energy: -126.109 Base-Backbone interact. energy: -1.032 local terms energy: -121.848778 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -294.282543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.282543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.282543 (E_RNA) where: Base-Base interactions energy: -173.010 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.405 local terms energy: -120.867882 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -190.264661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.264661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.264661 (E_RNA) where: Base-Base interactions energy: -79.547 where: short stacking energy: -56.831 Base-Backbone interact. energy: -1.192 local terms energy: -109.525565 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -24.987 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -687.201871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.201871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.201871 (E_RNA) where: Base-Base interactions energy: -456.989 where: short stacking energy: -212.589 Base-Backbone interact. energy: -0.709 local terms energy: -229.503820 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -678.540811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.540811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.540811 (E_RNA) where: Base-Base interactions energy: -459.225 where: short stacking energy: -195.173 Base-Backbone interact. energy: -0.775 local terms energy: -218.540144 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -27.377 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: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -632.620511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.620511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.620511 (E_RNA) where: Base-Base interactions energy: -452.438 where: short stacking energy: -187.022 Base-Backbone interact. energy: 0.642 local terms energy: -180.824118 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -569.616632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.616632 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.823 local terms energy: -198.619784 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -48.677 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -503.993810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.993810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.993810 (E_RNA) where: Base-Base interactions energy: -336.595 where: short stacking energy: -154.671 Base-Backbone interact. energy: 0.702 local terms energy: -168.101028 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -494.107401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.107401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.107401 (E_RNA) where: Base-Base interactions energy: -335.714 where: short stacking energy: -142.167 Base-Backbone interact. energy: 0.118 local terms energy: -158.512053 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -482.927495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.927495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.927495 (E_RNA) where: Base-Base interactions energy: -312.767 where: short stacking energy: -126.418 Base-Backbone interact. energy: -1.125 local terms energy: -169.034844 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -32.822 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -365.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.233793 (E_RNA) where: Base-Base interactions energy: -212.682 where: short stacking energy: -104.611 Base-Backbone interact. energy: 0.170 local terms energy: -152.721669 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -24.548 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -185.850998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.850998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.850998 (E_RNA) where: Base-Base interactions energy: -45.132 where: short stacking energy: -37.014 Base-Backbone interact. energy: 0.762 local terms energy: -141.480960 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -297.568864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.568864 (E_RNA) where: Base-Base interactions energy: -185.595 where: short stacking energy: -90.660 Base-Backbone interact. energy: 0.320 local terms energy: -112.293504 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -7.771 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -682.887184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.887184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.887184 (E_RNA) where: Base-Base interactions energy: -462.878 where: short stacking energy: -215.357 Base-Backbone interact. energy: -0.288 local terms energy: -219.721310 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -663.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.132389 (E_RNA) where: Base-Base interactions energy: -457.986 where: short stacking energy: -190.056 Base-Backbone interact. energy: -1.331 local terms energy: -203.816108 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -631.231509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.231509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.231509 (E_RNA) where: Base-Base interactions energy: -445.278 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.745 local terms energy: -185.207827 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -25.221 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -566.428609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.428609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428609 (E_RNA) where: Base-Base interactions energy: -366.366 where: short stacking energy: -177.443 Base-Backbone interact. energy: -0.854 local terms energy: -199.209318 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -505.075337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.075337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.075337 (E_RNA) where: Base-Base interactions energy: -337.662 where: short stacking energy: -167.515 Base-Backbone interact. energy: 0.284 local terms energy: -167.697161 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -501.471808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.471808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.471808 (E_RNA) where: Base-Base interactions energy: -347.324 where: short stacking energy: -147.036 Base-Backbone interact. energy: 0.296 local terms energy: -154.444377 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -477.927161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.927161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.927161 (E_RNA) where: Base-Base interactions energy: -315.801 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.768 local terms energy: -161.358182 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -364.336217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.336217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.336217 (E_RNA) where: Base-Base interactions energy: -242.522 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.001 local terms energy: -121.813899 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -15.958 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -213.668306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.668306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.668306 (E_RNA) where: Base-Base interactions energy: -96.511 where: short stacking energy: -62.276 Base-Backbone interact. energy: -0.991 local terms energy: -116.165658 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -279.836039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.836039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.836039 (E_RNA) where: Base-Base interactions energy: -165.608 where: short stacking energy: -66.593 Base-Backbone interact. energy: 0.558 local terms energy: -114.786217 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -694.195101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.195101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.195101 (E_RNA) where: Base-Base interactions energy: -478.860 where: short stacking energy: -212.255 Base-Backbone interact. energy: -0.342 local terms energy: -214.992852 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -67.111 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -670.390446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.390446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.390446 (E_RNA) where: Base-Base interactions energy: -463.058 where: short stacking energy: -208.171 Base-Backbone interact. energy: -0.283 local terms energy: -207.049865 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -28.329 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -644.343179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.343179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.343179 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -184.613 Base-Backbone interact. energy: -4.065 local terms energy: -199.615129 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -546.314197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.314197 (E_RNA) where: Base-Base interactions energy: -350.459 where: short stacking energy: -182.009 Base-Backbone interact. energy: -0.340 local terms energy: -195.515410 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -557.991565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991565 (E_RNA) where: Base-Base interactions energy: -381.106 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.580 local terms energy: -176.305421 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -43.331 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -463.306656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.306656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.306656 (E_RNA) where: Base-Base interactions energy: -296.277 where: short stacking energy: -132.097 Base-Backbone interact. energy: -1.015 local terms energy: -166.014536 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -500.547057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.547057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547057 (E_RNA) where: Base-Base interactions energy: -344.349 where: short stacking energy: -161.412 Base-Backbone interact. energy: 1.275 local terms energy: -157.473459 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -39.388 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -387.586444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.586444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.586444 (E_RNA) where: Base-Base interactions energy: -230.534 where: short stacking energy: -106.696 Base-Backbone interact. energy: -1.159 local terms energy: -155.894174 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -29.753 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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -267.422954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.422954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.422954 (E_RNA) where: Base-Base interactions energy: -134.150 where: short stacking energy: -69.840 Base-Backbone interact. energy: -1.309 local terms energy: -131.964179 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -189.232157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.232157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.232157 (E_RNA) where: Base-Base interactions energy: -71.603 where: short stacking energy: -53.068 Base-Backbone interact. energy: -0.582 local terms energy: -117.046979 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: 1.431 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -717.066586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.066586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.066586 (E_RNA) where: Base-Base interactions energy: -506.980 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.150 local terms energy: -209.936034 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -684.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.262235 (E_RNA) where: Base-Base interactions energy: -470.585 where: short stacking energy: -214.564 Base-Backbone interact. energy: -0.966 local terms energy: -212.711413 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -32.308 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -647.807034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.807034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.807034 (E_RNA) where: Base-Base interactions energy: -449.372 where: short stacking energy: -192.802 Base-Backbone interact. energy: -0.891 local terms energy: -197.544235 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -543.419967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.419967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419967 (E_RNA) where: Base-Base interactions energy: -359.164 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.156 local terms energy: -184.099506 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -42.148 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -508.203865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203865 (E_RNA) where: Base-Base interactions energy: -342.420 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.984 local terms energy: -164.799773 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -495.212720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.212720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.212720 (E_RNA) where: Base-Base interactions energy: -334.623 where: short stacking energy: -134.022 Base-Backbone interact. energy: 2.486 local terms energy: -163.075495 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -35.986 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -458.410291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.410291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.410291 (E_RNA) where: Base-Base interactions energy: -296.462 where: short stacking energy: -125.097 Base-Backbone interact. energy: -0.619 local terms energy: -161.330103 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -20.690 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: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -384.046293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.046293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046293 (E_RNA) where: Base-Base interactions energy: -240.391 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.889 local terms energy: -142.765664 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -22.778 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -217.700879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.700879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.700879 (E_RNA) where: Base-Base interactions energy: -96.048 where: short stacking energy: -51.086 Base-Backbone interact. energy: -0.350 local terms energy: -121.303190 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -0.842 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -177.549926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.549926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.549926 (E_RNA) where: Base-Base interactions energy: -61.851 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.756 local terms energy: -114.943599 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -720.808749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.808749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.808749 (E_RNA) where: Base-Base interactions energy: -507.798 where: short stacking energy: -209.455 Base-Backbone interact. energy: -0.348 local terms energy: -212.663117 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -678.043242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.043242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.043242 (E_RNA) where: Base-Base interactions energy: -460.708 where: short stacking energy: -204.211 Base-Backbone interact. energy: -0.440 local terms energy: -216.895404 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -33.702 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: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -634.617692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.617692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.617692 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -191.811 Base-Backbone interact. energy: -1.380 local terms energy: -188.719623 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -547.708525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.708525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708525 (E_RNA) where: Base-Base interactions energy: -349.251 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.297 local terms energy: -198.160556 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -531.972631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.972631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.972631 (E_RNA) where: Base-Base interactions energy: -366.152 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.716 local terms energy: -165.104846 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -495.002521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.002521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.002521 (E_RNA) where: Base-Base interactions energy: -336.067 where: short stacking energy: -141.112 Base-Backbone interact. energy: -1.174 local terms energy: -157.762172 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.038 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -449.621303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.621303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621303 (E_RNA) where: Base-Base interactions energy: -320.910 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.610 local terms energy: -128.101282 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -24.678 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -360.644459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.644459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.644459 (E_RNA) where: Base-Base interactions energy: -226.616 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.983 local terms energy: -133.045382 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -11.931 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -200.208988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.208988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.208988 (E_RNA) where: Base-Base interactions energy: -91.885 where: short stacking energy: -67.059 Base-Backbone interact. energy: 0.065 local terms energy: -108.388801 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -186.736604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.736604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.736604 (E_RNA) where: Base-Base interactions energy: -81.393 where: short stacking energy: -59.721 Base-Backbone interact. energy: -0.348 local terms energy: -104.996056 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -1.959 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -709.109029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.109029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.109029 (E_RNA) where: Base-Base interactions energy: -496.949 where: short stacking energy: -198.450 Base-Backbone interact. energy: 0.556 local terms energy: -212.716315 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -60.537 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: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -678.830223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.830223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.830223 (E_RNA) where: Base-Base interactions energy: -469.710 where: short stacking energy: -192.645 Base-Backbone interact. energy: -0.018 local terms energy: -209.102795 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -631.103954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.103954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.103954 (E_RNA) where: Base-Base interactions energy: -446.385 where: short stacking energy: -188.037 Base-Backbone interact. energy: -2.571 local terms energy: -182.147613 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -57.128 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -545.496483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496483 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.646 local terms energy: -167.096956 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -519.685151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685151 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -159.408 Base-Backbone interact. energy: 1.984 local terms energy: -177.851461 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -482.823703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.823703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.823703 (E_RNA) where: Base-Base interactions energy: -324.493 where: short stacking energy: -125.704 Base-Backbone interact. energy: -1.621 local terms energy: -156.710383 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -447.358527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.358527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.358527 (E_RNA) where: Base-Base interactions energy: -291.819 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.953 local terms energy: -154.586561 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -28.948 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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -396.594149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.594149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.594149 (E_RNA) where: Base-Base interactions energy: -237.317 where: short stacking energy: -118.539 Base-Backbone interact. energy: 0.006 local terms energy: -159.283091 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -25.002 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -208.568173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.568173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.568173 (E_RNA) where: Base-Base interactions energy: -100.027 where: short stacking energy: -66.399 Base-Backbone interact. energy: 1.303 local terms energy: -109.844421 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -0.652 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -192.736100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.736100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.736100 (E_RNA) where: Base-Base interactions energy: -79.428 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.747 local terms energy: -112.560794 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: 0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -716.614287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.614287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.614287 (E_RNA) where: Base-Base interactions energy: -504.547 where: short stacking energy: -204.463 Base-Backbone interact. energy: -0.734 local terms energy: -211.333777 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -664.208946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.208946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.208946 (E_RNA) where: Base-Base interactions energy: -449.645 where: short stacking energy: -197.408 Base-Backbone interact. energy: -0.173 local terms energy: -214.390902 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -55.547 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -561.778231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.778231 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.516 local terms energy: -182.702927 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -37.243 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -633.068779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.068779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.068779 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -178.273 Base-Backbone interact. energy: -2.406 local terms energy: -192.308828 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -534.982755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.982755 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.581 local terms energy: -170.490119 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -504.799487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.799487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.799487 (E_RNA) where: Base-Base interactions energy: -334.605 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.235 local terms energy: -169.959798 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -12.667 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -449.879143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.879143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.879143 (E_RNA) where: Base-Base interactions energy: -294.779 where: short stacking energy: -133.017 Base-Backbone interact. energy: 0.710 local terms energy: -155.809749 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -362.440132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.440132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.440132 (E_RNA) where: Base-Base interactions energy: -221.508 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.060 local terms energy: -140.871285 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -213.506722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.506722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.506722 (E_RNA) where: Base-Base interactions energy: -82.025 where: short stacking energy: -50.883 Base-Backbone interact. energy: -0.203 local terms energy: -131.279406 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -179.006799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.006799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.006799 (E_RNA) where: Base-Base interactions energy: -76.589 where: short stacking energy: -61.491 Base-Backbone interact. energy: 2.755 local terms energy: -105.173437 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: 5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -723.757622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.757622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.757622 (E_RNA) where: Base-Base interactions energy: -494.073 where: short stacking energy: -208.280 Base-Backbone interact. energy: -0.138 local terms energy: -229.546810 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -62.742 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -665.429655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.429655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.429655 (E_RNA) where: Base-Base interactions energy: -451.780 where: short stacking energy: -194.063 Base-Backbone interact. energy: -0.225 local terms energy: -213.424468 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -570.043005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043005 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.660 local terms energy: -184.688900 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -649.057342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.057342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.057342 (E_RNA) where: Base-Base interactions energy: -457.217 where: short stacking energy: -190.807 Base-Backbone interact. energy: 2.204 local terms energy: -194.044660 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -532.588766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.588766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.588766 (E_RNA) where: Base-Base interactions energy: -351.299 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.013 local terms energy: -181.276465 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -502.603035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.603035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.603035 (E_RNA) where: Base-Base interactions energy: -340.563 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.722 local terms energy: -161.317834 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -449.867463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.867463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.867463 (E_RNA) where: Base-Base interactions energy: -291.904 where: short stacking energy: -137.371 Base-Backbone interact. energy: 0.163 local terms energy: -158.125952 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -362.757869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.757869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.757869 (E_RNA) where: Base-Base interactions energy: -217.328 where: short stacking energy: -102.294 Base-Backbone interact. energy: -1.684 local terms energy: -143.746132 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -200.208393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.208393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.208393 (E_RNA) where: Base-Base interactions energy: -82.504 where: short stacking energy: -69.514 Base-Backbone interact. energy: 2.903 local terms energy: -120.607178 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -188.564007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.564007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.564007 (E_RNA) where: Base-Base interactions energy: -88.517 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.719 local terms energy: -99.328575 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: 2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -720.902896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.902896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.902896 (E_RNA) where: Base-Base interactions energy: -491.546 where: short stacking energy: -214.576 Base-Backbone interact. energy: -0.115 local terms energy: -229.241387 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -66.916 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: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -671.119112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.119112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.119112 (E_RNA) where: Base-Base interactions energy: -457.954 where: short stacking energy: -188.811 Base-Backbone interact. energy: -0.829 local terms energy: -212.335922 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -60.494 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -616.770899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.770899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.770899 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -166.847 Base-Backbone interact. energy: -1.788 local terms energy: -188.741858 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -537.976643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976643 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -162.086 Base-Backbone interact. energy: 1.591 local terms energy: -165.720490 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -544.298689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298689 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.204 local terms energy: -179.497992 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -450.714140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.714140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.714140 (E_RNA) where: Base-Base interactions energy: -290.449 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.652 local terms energy: -159.612852 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -408.459233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.459233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.459233 (E_RNA) where: Base-Base interactions energy: -243.092 where: short stacking energy: -113.252 Base-Backbone interact. energy: -1.082 local terms energy: -164.284803 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -428.262534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.262534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.262534 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -129.468 Base-Backbone interact. energy: -1.076 local terms energy: -162.924669 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -26.986 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -221.754951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.754951 (E_RNA) where: Base-Base interactions energy: -97.878 where: short stacking energy: -54.307 Base-Backbone interact. energy: -0.848 local terms energy: -123.029591 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: 0.023 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -174.497361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.497361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.497361 (E_RNA) where: Base-Base interactions energy: -54.111 where: short stacking energy: -51.891 Base-Backbone interact. energy: -0.245 local terms energy: -120.140568 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -7.431 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -720.289630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.289630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.289630 (E_RNA) where: Base-Base interactions energy: -509.933 where: short stacking energy: -214.596 Base-Backbone interact. energy: -0.165 local terms energy: -210.191342 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -67.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -677.015920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.015920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.015920 (E_RNA) where: Base-Base interactions energy: -467.607 where: short stacking energy: -215.930 Base-Backbone interact. energy: -0.025 local terms energy: -209.383121 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -621.493059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.493059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.493059 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -185.079 Base-Backbone interact. energy: -1.135 local terms energy: -191.017956 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -47.406 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: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -553.792144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792144 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -180.147 Base-Backbone interact. energy: -0.391 local terms energy: -186.346710 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -537.121048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.121048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.121048 (E_RNA) where: Base-Base interactions energy: -364.025 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.216 local terms energy: -172.880117 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -484.755449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.755449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.755449 (E_RNA) where: Base-Base interactions energy: -321.249 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.468 local terms energy: -163.038750 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -31.888 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -399.215811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.215811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.215811 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -119.164 Base-Backbone interact. energy: 1.205 local terms energy: -145.567072 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -26.008 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -449.340001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.340001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.340001 (E_RNA) where: Base-Base interactions energy: -290.539 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.614 local terms energy: -158.187738 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -29.283 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -231.129700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.129700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.129700 (E_RNA) where: Base-Base interactions energy: -122.369 where: short stacking energy: -47.816 Base-Backbone interact. energy: -1.078 local terms energy: -107.682522 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -12.215 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -179.700767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.700767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.700767 (E_RNA) where: Base-Base interactions energy: -66.619 where: short stacking energy: -64.066 Base-Backbone interact. energy: -1.441 local terms energy: -111.640661 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -1.302 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: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -683.752261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.752261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.752261 (E_RNA) where: Base-Base interactions energy: -466.050 where: short stacking energy: -196.225 Base-Backbone interact. energy: 0.469 local terms energy: -218.171818 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -705.941309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.941309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.941309 (E_RNA) where: Base-Base interactions energy: -483.370 where: short stacking energy: -208.816 Base-Backbone interact. energy: -0.484 local terms energy: -222.087183 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -630.404604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.404604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.404604 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -186.562 Base-Backbone interact. energy: -1.111 local terms energy: -188.471376 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -542.990948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.990948 (E_RNA) where: Base-Base interactions energy: -362.606 where: short stacking energy: -164.056 Base-Backbone interact. energy: -1.303 local terms energy: -179.082125 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -516.534682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.534682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534682 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -141.782 Base-Backbone interact. energy: -1.068 local terms energy: -148.897913 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -26.227 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -509.075921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.075921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.075921 (E_RNA) where: Base-Base interactions energy: -333.700 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.422 local terms energy: -174.953984 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -452.302096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.302096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.302096 (E_RNA) where: Base-Base interactions energy: -291.731 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.224 local terms energy: -160.346310 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -381.547550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.547550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.547550 (E_RNA) where: Base-Base interactions energy: -231.087 where: short stacking energy: -111.451 Base-Backbone interact. energy: -0.088 local terms energy: -150.373106 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -238.353515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.353515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.353515 (E_RNA) where: Base-Base interactions energy: -114.544 where: short stacking energy: -72.241 Base-Backbone interact. energy: 0.058 local terms energy: -123.867864 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -189.121721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.121721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.121721 (E_RNA) where: Base-Base interactions energy: -67.278 where: short stacking energy: -52.855 Base-Backbone interact. energy: 6.009 local terms energy: -127.852508 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: 7.402 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -676.515723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.515723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.515723 (E_RNA) where: Base-Base interactions energy: -460.409 where: short stacking energy: -210.391 Base-Backbone interact. energy: 0.819 local terms energy: -216.926479 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -705.082718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.082718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.082718 (E_RNA) where: Base-Base interactions energy: -491.697 where: short stacking energy: -212.220 Base-Backbone interact. energy: -0.124 local terms energy: -213.261500 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -647.154636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.154636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.154636 (E_RNA) where: Base-Base interactions energy: -448.963 where: short stacking energy: -180.343 Base-Backbone interact. energy: -0.939 local terms energy: -197.253415 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -532.614208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.614208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614208 (E_RNA) where: Base-Base interactions energy: -348.377 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.466 local terms energy: -183.771071 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -37.160 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -522.736540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.736540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.736540 (E_RNA) where: Base-Base interactions energy: -356.491 where: short stacking energy: -163.745 Base-Backbone interact. energy: -1.020 local terms energy: -165.225674 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -40.021 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -494.881027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881027 (E_RNA) where: Base-Base interactions energy: -338.274 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.152 local terms energy: -156.454990 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -459.149093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149093 (E_RNA) where: Base-Base interactions energy: -287.116 where: short stacking energy: -129.216 Base-Backbone interact. energy: 1.253 local terms energy: -173.286464 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -33.540 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -374.833595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.833595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.833595 (E_RNA) where: Base-Base interactions energy: -225.341 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.921 local terms energy: -148.570894 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -306.787243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.787243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.787243 (E_RNA) where: Base-Base interactions energy: -169.013 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.836 local terms energy: -136.937900 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -163.495004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.495004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.495004 (E_RNA) where: Base-Base interactions energy: -58.490 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.393 local terms energy: -104.611965 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -714.510053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.510053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.510053 (E_RNA) where: Base-Base interactions energy: -492.934 where: short stacking energy: -203.052 Base-Backbone interact. energy: -1.477 local terms energy: -220.098527 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -663.075777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.075777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.075777 (E_RNA) where: Base-Base interactions energy: -453.704 where: short stacking energy: -200.593 Base-Backbone interact. energy: -0.042 local terms energy: -209.329534 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -59.116 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -659.435601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.435601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.435601 (E_RNA) where: Base-Base interactions energy: -452.493 where: short stacking energy: -192.864 Base-Backbone interact. energy: -0.437 local terms energy: -206.505126 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -566.614354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.614354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614354 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -148.353 Base-Backbone interact. energy: 0.273 local terms energy: -185.476054 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -538.811458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.811458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811458 (E_RNA) where: Base-Base interactions energy: -358.781 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.531 local terms energy: -179.499186 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -493.176158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.176158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.176158 (E_RNA) where: Base-Base interactions energy: -320.260 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.213 local terms energy: -172.703388 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -461.997695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.997695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.997695 (E_RNA) where: Base-Base interactions energy: -312.754 where: short stacking energy: -145.201 Base-Backbone interact. energy: -2.167 local terms energy: -147.076376 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -355.288881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.288881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.288881 (E_RNA) where: Base-Base interactions energy: -215.957 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.439 local terms energy: -138.893109 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -301.906475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.906475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.906475 (E_RNA) where: Base-Base interactions energy: -178.910 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.799 local terms energy: -122.197198 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -163.871186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.871186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.871186 (E_RNA) where: Base-Base interactions energy: -69.832 where: short stacking energy: -51.133 Base-Backbone interact. energy: -1.125 local terms energy: -92.913652 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: 9.596 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: 281 Temperature: 0.900000 Total energy: -714.183479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.183479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.183479 (E_RNA) where: Base-Base interactions energy: -501.472 where: short stacking energy: -196.584 Base-Backbone interact. energy: -0.146 local terms energy: -212.565329 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -64.043 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -666.675540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.675540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.675540 (E_RNA) where: Base-Base interactions energy: -447.871 where: short stacking energy: -197.042 Base-Backbone interact. energy: -0.963 local terms energy: -217.841509 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -639.846077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.846077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.846077 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.815 local terms energy: -197.003187 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -531.795773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.795773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795773 (E_RNA) where: Base-Base interactions energy: -354.246 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.956 local terms energy: -175.593867 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -512.720918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.720918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.720918 (E_RNA) where: Base-Base interactions energy: -344.629 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.848 local terms energy: -167.244048 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -526.161139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.161139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161139 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -155.840 Base-Backbone interact. energy: 3.834 local terms energy: -174.064962 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -434.478818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.478818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.478818 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -119.054 Base-Backbone interact. energy: -1.016 local terms energy: -159.024538 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -26.341 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -387.054176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.054176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.054176 (E_RNA) where: Base-Base interactions energy: -234.520 where: short stacking energy: -108.873 Base-Backbone interact. energy: -1.068 local terms energy: -151.465715 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -17.829 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: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -308.937809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.937809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.937809 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -85.752 Base-Backbone interact. energy: 2.169 local terms energy: -118.034451 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -18.982 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -213.186774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.186774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.186774 (E_RNA) where: Base-Base interactions energy: -103.883 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.646 local terms energy: -108.657738 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -721.249608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.249608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.249608 (E_RNA) where: Base-Base interactions energy: -508.777 where: short stacking energy: -211.423 Base-Backbone interact. energy: -0.938 local terms energy: -211.534532 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -65.839 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -676.686408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.686408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.686408 (E_RNA) where: Base-Base interactions energy: -462.528 where: short stacking energy: -206.136 Base-Backbone interact. energy: -0.605 local terms energy: -213.553963 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -67.336 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -651.718056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.718056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.718056 (E_RNA) where: Base-Base interactions energy: -449.092 where: short stacking energy: -191.567 Base-Backbone interact. energy: -0.793 local terms energy: -201.832595 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -62.646 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: 282 Temperature: 1.050000 Total energy: -549.909865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909865 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.863 local terms energy: -170.909017 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -536.709299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.709299 (E_RNA) where: Base-Base interactions energy: -374.651 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.911 local terms energy: -161.146891 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -486.434334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.434334 (E_RNA) where: Base-Base interactions energy: -323.282 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.133 local terms energy: -163.019196 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -43.983 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: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -390.476075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.476075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.476075 (E_RNA) where: Base-Base interactions energy: -241.489 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.229 local terms energy: -148.757503 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -23.405 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -400.370375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.370375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.370375 (E_RNA) where: Base-Base interactions energy: -257.577 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.571 local terms energy: -142.222067 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -289.453044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.453044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.453044 (E_RNA) where: Base-Base interactions energy: -166.368 where: short stacking energy: -78.162 Base-Backbone interact. energy: 3.080 local terms energy: -126.165048 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -212.645455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.645455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.645455 (E_RNA) where: Base-Base interactions energy: -98.275 where: short stacking energy: -56.378 Base-Backbone interact. energy: 2.738 local terms energy: -117.109381 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -715.507041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.507041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.507041 (E_RNA) where: Base-Base interactions energy: -499.635 where: short stacking energy: -212.571 Base-Backbone interact. energy: -0.180 local terms energy: -215.692063 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -69.537 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -674.632600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.632600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.632600 (E_RNA) where: Base-Base interactions energy: -462.855 where: short stacking energy: -214.589 Base-Backbone interact. energy: -0.129 local terms energy: -211.647966 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -29.877 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -646.700648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.700648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.700648 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -192.146 Base-Backbone interact. energy: -0.828 local terms energy: -204.129303 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -563.154325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154325 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.769 local terms energy: -185.918601 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -527.508155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.508155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.508155 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.312 local terms energy: -175.035272 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -518.058221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.058221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.058221 (E_RNA) where: Base-Base interactions energy: -339.695 where: short stacking energy: -158.881 Base-Backbone interact. energy: 0.352 local terms energy: -178.714928 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -393.414702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.414702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.414702 (E_RNA) where: Base-Base interactions energy: -252.165 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.558 local terms energy: -140.691285 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -405.085160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.085160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.085160 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.456 local terms energy: -152.676640 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -28.222 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -287.355125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.355125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.355125 (E_RNA) where: Base-Base interactions energy: -166.088 where: short stacking energy: -81.442 Base-Backbone interact. energy: -0.390 local terms energy: -120.877766 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -185.583421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.583421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.583421 (E_RNA) where: Base-Base interactions energy: -60.700 where: short stacking energy: -51.898 Base-Backbone interact. energy: 2.872 local terms energy: -127.756240 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -684.270461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.270461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.270461 (E_RNA) where: Base-Base interactions energy: -468.298 where: short stacking energy: -202.701 Base-Backbone interact. energy: -0.102 local terms energy: -215.870778 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -56.641 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -713.161965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.161965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.161965 (E_RNA) where: Base-Base interactions energy: -483.282 where: short stacking energy: -193.072 Base-Backbone interact. energy: -0.221 local terms energy: -229.659016 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -64.563 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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -654.912303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.912303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.912303 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -182.570 Base-Backbone interact. energy: -0.127 local terms energy: -210.189496 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -57.280 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -548.227225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227225 (E_RNA) where: Base-Base interactions energy: -359.937 where: short stacking energy: -163.793 Base-Backbone interact. energy: -1.789 local terms energy: -186.500977 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -517.381319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.381319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381319 (E_RNA) where: Base-Base interactions energy: -333.489 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.843 local terms energy: -183.049570 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -564.800581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.800581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.800581 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -179.915 Base-Backbone interact. energy: -0.169 local terms energy: -190.360477 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -57.634 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: 284 Temperature: 1.200000 Total energy: -426.375253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.375253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.375253 (E_RNA) where: Base-Base interactions energy: -264.909 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.919 local terms energy: -160.547677 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -432.924091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.924091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.924091 (E_RNA) where: Base-Base interactions energy: -285.659 where: short stacking energy: -125.694 Base-Backbone interact. energy: 0.769 local terms energy: -148.034281 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -26.039 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: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -194.535723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.535723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.535723 (E_RNA) where: Base-Base interactions energy: -74.724 where: short stacking energy: -71.369 Base-Backbone interact. energy: -1.868 local terms energy: -117.943347 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -14.229 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: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -221.731752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.731752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.731752 (E_RNA) where: Base-Base interactions energy: -119.493 where: short stacking energy: -56.983 Base-Backbone interact. energy: -0.958 local terms energy: -101.280544 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: 1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -697.350708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.350708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.350708 (E_RNA) where: Base-Base interactions energy: -480.166 where: short stacking energy: -211.527 Base-Backbone interact. energy: 0.048 local terms energy: -217.232592 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -58.649 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: 285 Temperature: 0.950000 Total energy: -707.437278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.437278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.437278 (E_RNA) where: Base-Base interactions energy: -498.136 where: short stacking energy: -205.451 Base-Backbone interact. energy: -0.434 local terms energy: -208.867707 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -59.561 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -644.452298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.452298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.452298 (E_RNA) where: Base-Base interactions energy: -451.431 where: short stacking energy: -190.411 Base-Backbone interact. energy: -1.615 local terms energy: -191.406205 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -56.065 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -556.960784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.960784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960784 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -159.350 Base-Backbone interact. energy: -1.274 local terms energy: -186.231827 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -42.282 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -532.016458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.016458 (E_RNA) where: Base-Base interactions energy: -350.920 where: short stacking energy: -155.253 Base-Backbone interact. energy: 1.897 local terms energy: -182.993498 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -534.296961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.296961 (E_RNA) where: Base-Base interactions energy: -350.797 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.868 local terms energy: -182.631990 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -420.642849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.642849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.642849 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -125.449 Base-Backbone interact. energy: 1.483 local terms energy: -156.423243 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -435.247016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.247016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.247016 (E_RNA) where: Base-Base interactions energy: -289.410 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.456 local terms energy: -145.380823 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -187.558741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.558741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.558741 (E_RNA) where: Base-Base interactions energy: -76.007 where: short stacking energy: -63.588 Base-Backbone interact. energy: -1.007 local terms energy: -110.544432 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -170.499152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.499152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.499152 (E_RNA) where: Base-Base interactions energy: -66.724 where: short stacking energy: -54.597 Base-Backbone interact. energy: 0.254 local terms energy: -104.028512 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -720.597827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.597827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.597827 (E_RNA) where: Base-Base interactions energy: -494.359 where: short stacking energy: -205.609 Base-Backbone interact. energy: -0.283 local terms energy: -225.955093 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -29.866 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -695.437630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.437630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.437630 (E_RNA) where: Base-Base interactions energy: -472.552 where: short stacking energy: -203.195 Base-Backbone interact. energy: -0.049 local terms energy: -222.836171 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -65.222 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -632.120048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.120048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.120048 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -173.624 Base-Backbone interact. energy: -2.333 local terms energy: -215.929832 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -552.875804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.875804 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -152.938 Base-Backbone interact. energy: -1.307 local terms energy: -187.752764 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -40.049 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -546.790127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.790127 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.391 local terms energy: -177.159229 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -522.886185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.886185 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.821 local terms energy: -172.292929 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -441.361606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.361606 (E_RNA) where: Base-Base interactions energy: -296.213 where: short stacking energy: -119.184 Base-Backbone interact. energy: -2.362 local terms energy: -142.786541 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -15.737 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: 286 Temperature: 1.250000 Total energy: -426.882701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.882701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.882701 (E_RNA) where: Base-Base interactions energy: -275.811 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.532 local terms energy: -150.538830 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -167.148747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.148747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.148747 (E_RNA) where: Base-Base interactions energy: -69.293 where: short stacking energy: -40.228 Base-Backbone interact. energy: -0.420 local terms energy: -97.436269 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: 15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -171.668987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.668987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.668987 (E_RNA) where: Base-Base interactions energy: -61.923 where: short stacking energy: -58.413 Base-Backbone interact. energy: 0.218 local terms energy: -109.963074 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: 1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -724.615187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.615187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.615187 (E_RNA) where: Base-Base interactions energy: -505.339 where: short stacking energy: -218.124 Base-Backbone interact. energy: -1.084 local terms energy: -218.192414 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -682.937370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.937370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.937370 (E_RNA) where: Base-Base interactions energy: -471.615 where: short stacking energy: -209.231 Base-Backbone interact. energy: -0.145 local terms energy: -211.177326 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -623.859184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.859184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.859184 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -189.350 Base-Backbone interact. energy: -0.686 local terms energy: -193.043617 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -539.398459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.398459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.398459 (E_RNA) where: Base-Base interactions energy: -368.419 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.466 local terms energy: -170.513534 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -529.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.999454 (E_RNA) where: Base-Base interactions energy: -355.478 where: short stacking energy: -163.339 Base-Backbone interact. energy: 2.640 local terms energy: -177.161759 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -514.619454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.619454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.619454 (E_RNA) where: Base-Base interactions energy: -347.868 where: short stacking energy: -141.490 Base-Backbone interact. energy: 0.471 local terms energy: -167.222918 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -456.941292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.941292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.941292 (E_RNA) where: Base-Base interactions energy: -303.183 where: short stacking energy: -123.868 Base-Backbone interact. energy: 1.968 local terms energy: -155.726634 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -21.828 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: 287 Temperature: 1.250000 Total energy: -443.247035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.247035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.247035 (E_RNA) where: Base-Base interactions energy: -294.177 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.060 local terms energy: -149.009896 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -216.838787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838787 (E_RNA) where: Base-Base interactions energy: -96.497 where: short stacking energy: -52.370 Base-Backbone interact. energy: -0.601 local terms energy: -119.740323 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: 9.956 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -181.756253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.756253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.756253 (E_RNA) where: Base-Base interactions energy: -63.315 where: short stacking energy: -46.640 Base-Backbone interact. energy: -0.767 local terms energy: -117.675105 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -693.060375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.060375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.060375 (E_RNA) where: Base-Base interactions energy: -476.593 where: short stacking energy: -203.221 Base-Backbone interact. energy: -0.021 local terms energy: -216.446707 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -712.664466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.664466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.664466 (E_RNA) where: Base-Base interactions energy: -498.014 where: short stacking energy: -203.682 Base-Backbone interact. energy: -0.116 local terms energy: -214.534999 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -62.371 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -636.017560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.017560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.017560 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -194.444 Base-Backbone interact. energy: 1.436 local terms energy: -209.970360 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -542.323355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.323355 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -150.654 Base-Backbone interact. energy: 2.994 local terms energy: -181.969242 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -543.563322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563322 (E_RNA) where: Base-Base interactions energy: -359.650 where: short stacking energy: -159.851 Base-Backbone interact. energy: 2.522 local terms energy: -186.435286 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -501.850179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.850179 (E_RNA) where: Base-Base interactions energy: -324.155 where: short stacking energy: -142.725 Base-Backbone interact. energy: 3.722 local terms energy: -181.417022 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -42.407 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -438.535234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.535234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.535234 (E_RNA) where: Base-Base interactions energy: -288.828 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.130 local terms energy: -149.576959 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -420.527527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.527527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.527527 (E_RNA) where: Base-Base interactions energy: -256.441 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.028 local terms energy: -164.058622 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -207.810324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.810324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.810324 (E_RNA) where: Base-Base interactions energy: -83.139 where: short stacking energy: -48.679 Base-Backbone interact. energy: 0.931 local terms energy: -125.602469 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -178.090795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.090795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.090795 (E_RNA) where: Base-Base interactions energy: -74.698 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.606 local terms energy: -102.787173 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: 2.634 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -693.816858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.816858 (E_RNA) where: Base-Base interactions energy: -478.226 where: short stacking energy: -206.881 Base-Backbone interact. energy: -0.111 local terms energy: -215.479567 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -27.413 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: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -715.337487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.337487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.337487 (E_RNA) where: Base-Base interactions energy: -495.018 where: short stacking energy: -200.983 Base-Backbone interact. energy: -0.541 local terms energy: -219.778666 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -28.126 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -659.223772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.223772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.223772 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -188.254 Base-Backbone interact. energy: -1.619 local terms energy: -217.699363 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -61.713 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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -552.578505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.578505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.578505 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -153.718 Base-Backbone interact. energy: 0.220 local terms energy: -175.576271 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -510.662415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662415 (E_RNA) where: Base-Base interactions energy: -346.797 where: short stacking energy: -158.871 Base-Backbone interact. energy: 0.558 local terms energy: -164.423393 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -510.348425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.348425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.348425 (E_RNA) where: Base-Base interactions energy: -336.880 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.311 local terms energy: -173.157345 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -50.197 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -439.545311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.545311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.545311 (E_RNA) where: Base-Base interactions energy: -280.123 where: short stacking energy: -129.586 Base-Backbone interact. energy: -1.442 local terms energy: -157.980467 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -423.414293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.414293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.414293 (E_RNA) where: Base-Base interactions energy: -281.527 where: short stacking energy: -117.698 Base-Backbone interact. energy: 2.141 local terms energy: -144.027786 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -217.640814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.640814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.640814 (E_RNA) where: Base-Base interactions energy: -93.236 where: short stacking energy: -68.425 Base-Backbone interact. energy: 0.507 local terms energy: -124.911656 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: 1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -196.928582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.928582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.928582 (E_RNA) where: Base-Base interactions energy: -75.669 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.520 local terms energy: -120.739402 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -721.715043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.715043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.715043 (E_RNA) where: Base-Base interactions energy: -510.375 where: short stacking energy: -210.287 Base-Backbone interact. energy: 0.494 local terms energy: -211.833404 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -63.445 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: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -676.918597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.918597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.918597 (E_RNA) where: Base-Base interactions energy: -478.145 where: short stacking energy: -200.260 Base-Backbone interact. energy: 0.483 local terms energy: -199.256239 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -641.856556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.856556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.856556 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -185.691 Base-Backbone interact. energy: -1.784 local terms energy: -212.442757 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -547.040781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040781 (E_RNA) where: Base-Base interactions energy: -366.351 where: short stacking energy: -152.644 Base-Backbone interact. energy: -1.914 local terms energy: -178.775737 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -536.345802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.345802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.345802 (E_RNA) where: Base-Base interactions energy: -361.559 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.569 local terms energy: -174.218281 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -506.760755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.760755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.760755 (E_RNA) where: Base-Base interactions energy: -328.240 where: short stacking energy: -166.390 Base-Backbone interact. energy: 0.544 local terms energy: -179.064334 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -45.581 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: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -439.370120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.370120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.370120 (E_RNA) where: Base-Base interactions energy: -272.348 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.486 local terms energy: -166.536256 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -28.014 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -439.624965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.624965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.624965 (E_RNA) where: Base-Base interactions energy: -289.191 where: short stacking energy: -129.317 Base-Backbone interact. energy: -0.865 local terms energy: -149.568533 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -227.836217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.836217 (E_RNA) where: Base-Base interactions energy: -96.537 where: short stacking energy: -81.570 Base-Backbone interact. energy: -0.478 local terms energy: -130.821123 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -170.508192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.508192 (E_RNA) where: Base-Base interactions energy: -88.572 where: short stacking energy: -51.652 Base-Backbone interact. energy: 0.313 local terms energy: -82.248964 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: 7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -714.430586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.430586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.430586 (E_RNA) where: Base-Base interactions energy: -514.444 where: short stacking energy: -200.848 Base-Backbone interact. energy: -0.626 local terms energy: -199.360647 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -675.825773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.825773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.825773 (E_RNA) where: Base-Base interactions energy: -459.902 where: short stacking energy: -203.229 Base-Backbone interact. energy: -0.083 local terms energy: -215.840860 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -62.239 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -631.245873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.245873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.245873 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -180.516 Base-Backbone interact. energy: -0.196 local terms energy: -198.511761 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -524.632659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.632659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.632659 (E_RNA) where: Base-Base interactions energy: -350.887 where: short stacking energy: -143.927 Base-Backbone interact. energy: -1.603 local terms energy: -172.142937 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.701 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -502.019955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.019955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.019955 (E_RNA) where: Base-Base interactions energy: -345.933 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.306 local terms energy: -155.781477 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -537.717340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.717340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.717340 (E_RNA) where: Base-Base interactions energy: -357.873 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.375 local terms energy: -179.469267 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -461.892485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.892485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892485 (E_RNA) where: Base-Base interactions energy: -282.936 where: short stacking energy: -134.792 Base-Backbone interact. energy: -0.842 local terms energy: -178.113875 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -451.734711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.734711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.734711 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -130.040 Base-Backbone interact. energy: -1.263 local terms energy: -143.057405 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -180.498959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.498959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.498959 (E_RNA) where: Base-Base interactions energy: -65.734 where: short stacking energy: -46.136 Base-Backbone interact. energy: -1.069 local terms energy: -113.695842 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: 9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -175.720412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.720412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.720412 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -55.996 Base-Backbone interact. energy: -0.756 local terms energy: -114.786124 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -730.771282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.771282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.771282 (E_RNA) where: Base-Base interactions energy: -515.202 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.740 local terms energy: -214.829489 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -59.300 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -679.567109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.567109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.567109 (E_RNA) where: Base-Base interactions energy: -465.107 where: short stacking energy: -212.524 Base-Backbone interact. energy: -0.072 local terms energy: -214.388569 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -640.732872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.732872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.732872 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -183.128 Base-Backbone interact. energy: -0.611 local terms energy: -194.666584 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -54.216 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -541.591328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.591328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591328 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -132.689 Base-Backbone interact. energy: 0.355 local terms energy: -179.119434 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -555.759601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.759601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.759601 (E_RNA) where: Base-Base interactions energy: -367.418 where: short stacking energy: -179.217 Base-Backbone interact. energy: 0.184 local terms energy: -188.525453 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -47.852 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -499.875109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.875109 (E_RNA) where: Base-Base interactions energy: -334.128 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.508 local terms energy: -165.239046 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -482.728831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.728831 (E_RNA) where: Base-Base interactions energy: -318.755 where: short stacking energy: -142.241 Base-Backbone interact. energy: -2.053 local terms energy: -161.920942 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -35.828 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: 292 Temperature: 1.250000 Total energy: -452.715033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.715033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.715033 (E_RNA) where: Base-Base interactions energy: -303.283 where: short stacking energy: -130.407 Base-Backbone interact. energy: -1.160 local terms energy: -148.271916 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -189.244899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.244899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.244899 (E_RNA) where: Base-Base interactions energy: -76.204 where: short stacking energy: -59.257 Base-Backbone interact. energy: -0.038 local terms energy: -113.003022 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: 3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -170.029252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.029252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.029252 (E_RNA) where: Base-Base interactions energy: -58.623 where: short stacking energy: -51.371 Base-Backbone interact. energy: -1.547 local terms energy: -109.859649 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -710.911572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.911572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.911572 (E_RNA) where: Base-Base interactions energy: -496.169 where: short stacking energy: -204.947 Base-Backbone interact. energy: -0.429 local terms energy: -214.313644 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -679.654798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.654798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.654798 (E_RNA) where: Base-Base interactions energy: -457.671 where: short stacking energy: -196.430 Base-Backbone interact. energy: 0.351 local terms energy: -222.335484 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -32.114 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -642.172916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.172916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.172916 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -193.209 Base-Backbone interact. energy: -0.264 local terms energy: -197.455438 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -579.799948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799948 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -181.433 Base-Backbone interact. energy: -2.649 local terms energy: -194.519005 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.410 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -552.039511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.039511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039511 (E_RNA) where: Base-Base interactions energy: -362.967 where: short stacking energy: -151.812 Base-Backbone interact. energy: 0.625 local terms energy: -189.697894 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -51.402 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -485.679133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.679133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679133 (E_RNA) where: Base-Base interactions energy: -316.986 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.952 local terms energy: -167.741250 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -451.786918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.786918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.786918 (E_RNA) where: Base-Base interactions energy: -298.363 where: short stacking energy: -132.522 Base-Backbone interact. energy: -0.995 local terms energy: -152.428756 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -21.307 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -407.876171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.876171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.876171 (E_RNA) where: Base-Base interactions energy: -248.920 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.537 local terms energy: -158.418848 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -226.078585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.078585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.078585 (E_RNA) where: Base-Base interactions energy: -117.421 where: short stacking energy: -70.898 Base-Backbone interact. energy: 1.985 local terms energy: -110.642675 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -163.570709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.570709 (E_RNA) where: Base-Base interactions energy: -67.716 where: short stacking energy: -54.335 Base-Backbone interact. energy: -2.088 local terms energy: -93.767071 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: 6.218 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: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -715.360392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.360392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.360392 (E_RNA) where: Base-Base interactions energy: -503.880 where: short stacking energy: -206.721 Base-Backbone interact. energy: -0.367 local terms energy: -211.113731 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -681.842994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.842994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.842994 (E_RNA) where: Base-Base interactions energy: -470.243 where: short stacking energy: -199.345 Base-Backbone interact. energy: -0.771 local terms energy: -210.828903 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -580.422302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422302 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -186.869 Base-Backbone interact. energy: -1.202 local terms energy: -196.645138 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -612.836802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.836802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.836802 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -179.232 Base-Backbone interact. energy: -0.632 local terms energy: -187.402903 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -31.420 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -506.356494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.356494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.356494 (E_RNA) where: Base-Base interactions energy: -339.762 where: short stacking energy: -131.939 Base-Backbone interact. energy: -1.315 local terms energy: -165.278796 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -525.598318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598318 (E_RNA) where: Base-Base interactions energy: -357.610 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.485 local terms energy: -167.503273 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -35.367 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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -452.778969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.778969 (E_RNA) where: Base-Base interactions energy: -294.788 where: short stacking energy: -127.958 Base-Backbone interact. energy: 0.003 local terms energy: -157.993727 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -22.108 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -412.291106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.291106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.291106 (E_RNA) where: Base-Base interactions energy: -276.048 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.528 local terms energy: -135.715502 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -263.819747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.819747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.819747 (E_RNA) where: Base-Base interactions energy: -135.575 where: short stacking energy: -62.661 Base-Backbone interact. energy: 0.490 local terms energy: -128.735264 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -12.856 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: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -203.327813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.327813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.327813 (E_RNA) where: Base-Base interactions energy: -79.171 where: short stacking energy: -54.720 Base-Backbone interact. energy: 2.570 local terms energy: -126.726411 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -711.734251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.734251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.734251 (E_RNA) where: Base-Base interactions energy: -505.276 where: short stacking energy: -200.532 Base-Backbone interact. energy: -0.461 local terms energy: -205.997784 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -59.713 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: 295 Temperature: 0.950000 Total energy: -669.151845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.151845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.151845 (E_RNA) where: Base-Base interactions energy: -461.530 where: short stacking energy: -207.502 Base-Backbone interact. energy: -0.918 local terms energy: -206.703946 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -595.374896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.374896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374896 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.918 local terms energy: -194.553505 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -624.566921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.566921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.566921 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -194.041 Base-Backbone interact. energy: -0.293 local terms energy: -202.000545 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -515.938234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.938234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938234 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -143.653 Base-Backbone interact. energy: -1.736 local terms energy: -167.577795 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -456.684867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.684867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.684867 (E_RNA) where: Base-Base interactions energy: -286.798 where: short stacking energy: -128.294 Base-Backbone interact. energy: -1.440 local terms energy: -168.447301 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -451.956106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.956106 (E_RNA) where: Base-Base interactions energy: -297.401 where: short stacking energy: -127.048 Base-Backbone interact. energy: -1.496 local terms energy: -153.058556 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -28.176 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -413.497766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.497766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.497766 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.350 local terms energy: -135.453977 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -288.205984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.205984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.205984 (E_RNA) where: Base-Base interactions energy: -164.434 where: short stacking energy: -73.336 Base-Backbone interact. energy: -1.440 local terms energy: -122.331473 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -181.091176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.091176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.091176 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -59.456 Base-Backbone interact. energy: -1.048 local terms energy: -111.693965 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -706.846229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.846229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.846229 (E_RNA) where: Base-Base interactions energy: -496.025 where: short stacking energy: -194.695 Base-Backbone interact. energy: 1.505 local terms energy: -212.326191 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -690.065208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.065208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.065208 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -211.679 Base-Backbone interact. energy: -1.263 local terms energy: -222.356840 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -65.910 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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -617.942504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.942504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.942504 (E_RNA) where: Base-Base interactions energy: -419.533 where: short stacking energy: -187.127 Base-Backbone interact. energy: -1.406 local terms energy: -197.002760 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -591.522432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.522432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522432 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.362 local terms energy: -195.570652 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -48.896 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -488.783161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.783161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.783161 (E_RNA) where: Base-Base interactions energy: -315.095 where: short stacking energy: -142.816 Base-Backbone interact. energy: -1.330 local terms energy: -172.358164 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -478.881973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.881973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.881973 (E_RNA) where: Base-Base interactions energy: -309.348 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.219 local terms energy: -169.314859 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -479.963853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.963853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.963853 (E_RNA) where: Base-Base interactions energy: -315.781 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.751 local terms energy: -163.431402 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -447.940194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.940194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.940194 (E_RNA) where: Base-Base interactions energy: -293.828 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.335 local terms energy: -153.776738 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -205.892400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.892400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.892400 (E_RNA) where: Base-Base interactions energy: -87.531 where: short stacking energy: -59.448 Base-Backbone interact. energy: -1.478 local terms energy: -116.883776 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: 6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -246.312602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.312602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.312602 (E_RNA) where: Base-Base interactions energy: -127.151 where: short stacking energy: -62.956 Base-Backbone interact. energy: 1.753 local terms energy: -120.914440 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -4.142 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -716.356117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.356117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.356117 (E_RNA) where: Base-Base interactions energy: -506.737 where: short stacking energy: -203.616 Base-Backbone interact. energy: -0.655 local terms energy: -208.963331 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -59.487 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -683.101804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.101804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.101804 (E_RNA) where: Base-Base interactions energy: -468.947 where: short stacking energy: -204.120 Base-Backbone interact. energy: -0.794 local terms energy: -213.360594 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -23.196 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: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -616.876893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.876893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.876893 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -176.448 Base-Backbone interact. energy: -0.528 local terms energy: -196.623458 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -518.806947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.806947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.806947 (E_RNA) where: Base-Base interactions energy: -339.817 where: short stacking energy: -144.479 Base-Backbone interact. energy: -1.069 local terms energy: -177.920556 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -545.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002306 (E_RNA) where: Base-Base interactions energy: -364.728 where: short stacking energy: -175.027 Base-Backbone interact. energy: 1.402 local terms energy: -181.676020 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -451.737436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.737436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.737436 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -118.936 Base-Backbone interact. energy: -1.498 local terms energy: -174.799701 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -481.183291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.183291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.183291 (E_RNA) where: Base-Base interactions energy: -314.030 where: short stacking energy: -125.828 Base-Backbone interact. energy: 0.235 local terms energy: -167.387902 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -404.627901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.627901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.627901 (E_RNA) where: Base-Base interactions energy: -272.184 where: short stacking energy: -111.986 Base-Backbone interact. energy: 4.991 local terms energy: -137.434367 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -201.317511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.317511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.317511 (E_RNA) where: Base-Base interactions energy: -82.001 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.395 local terms energy: -118.921036 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -229.607158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.607158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.607158 (E_RNA) where: Base-Base interactions energy: -104.502 where: short stacking energy: -61.821 Base-Backbone interact. energy: -0.996 local terms energy: -124.109346 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -716.891890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.891890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.891890 (E_RNA) where: Base-Base interactions energy: -494.196 where: short stacking energy: -208.359 Base-Backbone interact. energy: -0.627 local terms energy: -222.068277 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -670.645586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.645586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.645586 (E_RNA) where: Base-Base interactions energy: -462.050 where: short stacking energy: -201.107 Base-Backbone interact. energy: 0.911 local terms energy: -209.506401 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -27.876 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -623.957108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.957108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.957108 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -176.522 Base-Backbone interact. energy: -1.708 local terms energy: -186.846727 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -48.069 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -524.529571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.529571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.529571 (E_RNA) where: Base-Base interactions energy: -341.196 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.749 local terms energy: -182.584597 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -493.527359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.527359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.527359 (E_RNA) where: Base-Base interactions energy: -322.521 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.726 local terms energy: -170.279638 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -29.824 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -548.564629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564629 (E_RNA) where: Base-Base interactions energy: -364.100 where: short stacking energy: -168.911 Base-Backbone interact. energy: -1.638 local terms energy: -182.827176 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -496.798202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.798202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.798202 (E_RNA) where: Base-Base interactions energy: -322.599 where: short stacking energy: -133.729 Base-Backbone interact. energy: 0.876 local terms energy: -175.075008 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -396.898389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.898389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.898389 (E_RNA) where: Base-Base interactions energy: -245.185 where: short stacking energy: -106.940 Base-Backbone interact. energy: -0.922 local terms energy: -150.791399 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -240.971986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.971986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.971986 (E_RNA) where: Base-Base interactions energy: -116.458 where: short stacking energy: -75.679 Base-Backbone interact. energy: 6.172 local terms energy: -130.686352 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -174.883452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.883452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.883452 (E_RNA) where: Base-Base interactions energy: -63.717 where: short stacking energy: -45.411 Base-Backbone interact. energy: -1.325 local terms energy: -109.840712 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -714.328360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.328360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.328360 (E_RNA) where: Base-Base interactions energy: -504.629 where: short stacking energy: -205.230 Base-Backbone interact. energy: 0.989 local terms energy: -210.687861 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -666.172562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.172562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.172562 (E_RNA) where: Base-Base interactions energy: -451.920 where: short stacking energy: -200.634 Base-Backbone interact. energy: -0.112 local terms energy: -214.140043 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -57.788 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -624.231485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.231485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.231485 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.067 local terms energy: -189.772755 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -524.228320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.228320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.228320 (E_RNA) where: Base-Base interactions energy: -354.213 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.617 local terms energy: -169.398600 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -479.142111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.142111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.142111 (E_RNA) where: Base-Base interactions energy: -305.813 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.278 local terms energy: -172.051136 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -37.834 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -539.717566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717566 (E_RNA) where: Base-Base interactions energy: -357.397 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.218 local terms energy: -182.102929 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -481.604529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.604529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604529 (E_RNA) where: Base-Base interactions energy: -317.837 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.706 local terms energy: -163.060817 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -385.256300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.256300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.256300 (E_RNA) where: Base-Base interactions energy: -241.144 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.971 local terms energy: -143.140737 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -22.061 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -248.408082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.408082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.408082 (E_RNA) where: Base-Base interactions energy: -142.152 where: short stacking energy: -69.181 Base-Backbone interact. energy: -1.107 local terms energy: -105.148874 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -186.852573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.852573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.852573 (E_RNA) where: Base-Base interactions energy: -85.789 where: short stacking energy: -59.825 Base-Backbone interact. energy: 0.248 local terms energy: -101.311233 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: 4.266 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -697.738384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.738384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.738384 (E_RNA) where: Base-Base interactions energy: -483.195 where: short stacking energy: -215.889 Base-Backbone interact. energy: -2.263 local terms energy: -212.280490 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -710.279798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.279798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.279798 (E_RNA) where: Base-Base interactions energy: -508.366 where: short stacking energy: -212.360 Base-Backbone interact. energy: -0.273 local terms energy: -201.640805 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -59.987 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -599.113637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113637 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -169.422 Base-Backbone interact. energy: -1.522 local terms energy: -199.159728 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -522.156665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.156665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.156665 (E_RNA) where: Base-Base interactions energy: -337.824 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.907 local terms energy: -183.425363 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -37.131 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: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -514.981894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981894 (E_RNA) where: Base-Base interactions energy: -353.353 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.403 local terms energy: -161.225671 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -519.527735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.527735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.527735 (E_RNA) where: Base-Base interactions energy: -341.144 where: short stacking energy: -160.034 Base-Backbone interact. energy: -1.606 local terms energy: -176.777641 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -471.230815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.230815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.230815 (E_RNA) where: Base-Base interactions energy: -321.059 where: short stacking energy: -137.520 Base-Backbone interact. energy: 1.785 local terms energy: -151.957159 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -396.359956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.359956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.359956 (E_RNA) where: Base-Base interactions energy: -244.002 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.665 local terms energy: -151.692538 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -19.555 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: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -264.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.276713 (E_RNA) where: Base-Base interactions energy: -133.449 where: short stacking energy: -71.420 Base-Backbone interact. energy: 0.341 local terms energy: -131.168445 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -219.981112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.981112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.981112 (E_RNA) where: Base-Base interactions energy: -110.371 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.369 local terms energy: -109.240661 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -680.896178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.896178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.896178 (E_RNA) where: Base-Base interactions energy: -462.634 where: short stacking energy: -203.796 Base-Backbone interact. energy: 2.428 local terms energy: -220.689962 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -31.460 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -715.702316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.702316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.702316 (E_RNA) where: Base-Base interactions energy: -493.697 where: short stacking energy: -198.050 Base-Backbone interact. energy: -1.151 local terms energy: -220.854079 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -64.286 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -614.126796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126796 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -171.079 Base-Backbone interact. energy: -1.369 local terms energy: -188.071811 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -507.545878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.545878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.545878 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -146.509 Base-Backbone interact. energy: -0.725 local terms energy: -169.977078 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -506.174364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.174364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.174364 (E_RNA) where: Base-Base interactions energy: -329.987 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.519 local terms energy: -175.668279 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -523.493028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.493028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.493028 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.314 local terms energy: -178.423631 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.328 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: 301 Temperature: 1.200000 Total energy: -506.039283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039283 (E_RNA) where: Base-Base interactions energy: -344.849 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.216 local terms energy: -160.973937 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -420.830711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.830711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.830711 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -120.168 Base-Backbone interact. energy: 2.137 local terms energy: -153.041935 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -285.999662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.999662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.999662 (E_RNA) where: Base-Base interactions energy: -166.807 where: short stacking energy: -71.182 Base-Backbone interact. energy: 0.695 local terms energy: -119.888210 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -231.244440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.244440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.244440 (E_RNA) where: Base-Base interactions energy: -111.074 where: short stacking energy: -54.413 Base-Backbone interact. energy: 1.267 local terms energy: -121.437843 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -720.445233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.445233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.445233 (E_RNA) where: Base-Base interactions energy: -506.936 where: short stacking energy: -200.917 Base-Backbone interact. energy: -0.306 local terms energy: -213.203553 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -63.582 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -684.493715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.493715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.493715 (E_RNA) where: Base-Base interactions energy: -469.462 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.322 local terms energy: -214.709779 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -625.108606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.108606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.108606 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -182.919 Base-Backbone interact. energy: -0.610 local terms energy: -199.288366 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -32.173 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -519.764598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.764598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.764598 (E_RNA) where: Base-Base interactions energy: -335.055 where: short stacking energy: -147.594 Base-Backbone interact. energy: -1.508 local terms energy: -183.201539 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -529.292744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.292744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292744 (E_RNA) where: Base-Base interactions energy: -348.406 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.421 local terms energy: -180.465128 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -17.545 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -519.482476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.482476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.482476 (E_RNA) where: Base-Base interactions energy: -340.468 where: short stacking energy: -141.308 Base-Backbone interact. energy: 0.686 local terms energy: -179.700042 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -499.057497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057497 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.512 local terms energy: -165.738007 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -36.250 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -422.660217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.660217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.660217 (E_RNA) where: Base-Base interactions energy: -281.212 where: short stacking energy: -115.551 Base-Backbone interact. energy: 0.689 local terms energy: -142.136368 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -30.640 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -285.761358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.761358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.761358 (E_RNA) where: Base-Base interactions energy: -152.089 where: short stacking energy: -75.514 Base-Backbone interact. energy: -1.200 local terms energy: -132.472565 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -7.531 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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -222.178538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.178538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.178538 (E_RNA) where: Base-Base interactions energy: -106.712 where: short stacking energy: -63.638 Base-Backbone interact. energy: -1.098 local terms energy: -114.369071 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -710.754079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.754079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.754079 (E_RNA) where: Base-Base interactions energy: -486.863 where: short stacking energy: -200.961 Base-Backbone interact. energy: -0.016 local terms energy: -223.874616 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -677.692042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.692042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.692042 (E_RNA) where: Base-Base interactions energy: -472.724 where: short stacking energy: -203.394 Base-Backbone interact. energy: -0.206 local terms energy: -204.761253 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -30.084 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: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -609.941275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.941275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.941275 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -169.677 Base-Backbone interact. energy: -1.670 local terms energy: -197.361918 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -48.598 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -567.669218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.669218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669218 (E_RNA) where: Base-Base interactions energy: -364.504 where: short stacking energy: -180.570 Base-Backbone interact. energy: -0.266 local terms energy: -202.898909 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -497.475393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.475393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.475393 (E_RNA) where: Base-Base interactions energy: -327.021 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.524 local terms energy: -169.930051 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -506.585005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.585005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585005 (E_RNA) where: Base-Base interactions energy: -347.048 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.717 local terms energy: -158.819373 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -32.983 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -468.262463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.262463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.262463 (E_RNA) where: Base-Base interactions energy: -306.254 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.151 local terms energy: -161.857457 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -438.284652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.284652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.284652 (E_RNA) where: Base-Base interactions energy: -284.187 where: short stacking energy: -134.341 Base-Backbone interact. energy: -1.006 local terms energy: -153.091648 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -292.383727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.383727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.383727 (E_RNA) where: Base-Base interactions energy: -174.692 where: short stacking energy: -70.171 Base-Backbone interact. energy: 2.110 local terms energy: -119.801459 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -9.098 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: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -203.750286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.750286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.750286 (E_RNA) where: Base-Base interactions energy: -79.901 where: short stacking energy: -63.153 Base-Backbone interact. energy: 1.098 local terms energy: -124.947225 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: 0.141 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -717.313036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.313036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.313036 (E_RNA) where: Base-Base interactions energy: -490.247 where: short stacking energy: -208.871 Base-Backbone interact. energy: -0.569 local terms energy: -226.497290 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -65.379 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: 304 Temperature: 0.950000 Total energy: -692.727244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.727244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.727244 (E_RNA) where: Base-Base interactions energy: -482.231 where: short stacking energy: -205.096 Base-Backbone interact. energy: -0.132 local terms energy: -210.364283 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -571.733274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.733274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733274 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -192.841 Base-Backbone interact. energy: -0.732 local terms energy: -189.142715 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -51.157 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -606.332164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332164 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -179.737 Base-Backbone interact. energy: -0.094 local terms energy: -194.383076 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.745 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -522.459368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459368 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.373 local terms energy: -169.667948 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -476.538470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.538470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538470 (E_RNA) where: Base-Base interactions energy: -315.333 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.724 local terms energy: -160.480772 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -29.095 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: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -465.140056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.140056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.140056 (E_RNA) where: Base-Base interactions energy: -302.389 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.513 local terms energy: -162.237885 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -32.966 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -455.145529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.145529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.145529 (E_RNA) where: Base-Base interactions energy: -311.027 where: short stacking energy: -128.071 Base-Backbone interact. energy: -1.166 local terms energy: -142.952930 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -285.566968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.566968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.566968 (E_RNA) where: Base-Base interactions energy: -151.610 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.401 local terms energy: -133.555803 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -199.814926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.814926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.814926 (E_RNA) where: Base-Base interactions energy: -76.846 where: short stacking energy: -52.727 Base-Backbone interact. energy: -0.637 local terms energy: -122.332520 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -731.411823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.411823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.411823 (E_RNA) where: Base-Base interactions energy: -510.992 where: short stacking energy: -216.938 Base-Backbone interact. energy: -0.037 local terms energy: -220.383097 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -695.659850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.659850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.659850 (E_RNA) where: Base-Base interactions energy: -478.992 where: short stacking energy: -207.201 Base-Backbone interact. energy: -0.510 local terms energy: -216.157452 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -62.496 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -586.510171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510171 (E_RNA) where: Base-Base interactions energy: -387.494 where: short stacking energy: -181.408 Base-Backbone interact. energy: -0.122 local terms energy: -198.895112 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -613.878528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.878528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.878528 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -185.149 Base-Backbone interact. energy: -0.641 local terms energy: -179.791404 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -506.279977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.279977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279977 (E_RNA) where: Base-Base interactions energy: -351.764 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.428 local terms energy: -154.087486 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -481.914208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.914208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.914208 (E_RNA) where: Base-Base interactions energy: -304.373 where: short stacking energy: -127.571 Base-Backbone interact. energy: -3.002 local terms energy: -174.538630 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -439.748215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.748215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.748215 (E_RNA) where: Base-Base interactions energy: -273.377 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.667 local terms energy: -165.703910 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -453.680132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.680132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.680132 (E_RNA) where: Base-Base interactions energy: -321.678 where: short stacking energy: -148.822 Base-Backbone interact. energy: 0.368 local terms energy: -132.369579 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.583 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -281.781515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.781515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.781515 (E_RNA) where: Base-Base interactions energy: -140.302 where: short stacking energy: -73.913 Base-Backbone interact. energy: -1.750 local terms energy: -139.729898 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -217.507115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.507115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.507115 (E_RNA) where: Base-Base interactions energy: -90.608 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.496 local terms energy: -126.403501 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -712.221300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.221300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.221300 (E_RNA) where: Base-Base interactions energy: -507.155 where: short stacking energy: -206.813 Base-Backbone interact. energy: -0.747 local terms energy: -204.319327 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -60.724 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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -670.429894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.429894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.429894 (E_RNA) where: Base-Base interactions energy: -465.403 where: short stacking energy: -187.235 Base-Backbone interact. energy: -0.542 local terms energy: -204.485118 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -614.290731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.290731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.290731 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -174.010 Base-Backbone interact. energy: -1.041 local terms energy: -191.796319 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.741 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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -606.319906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319906 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -192.447 Base-Backbone interact. energy: -1.172 local terms energy: -203.411046 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -532.305704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305704 (E_RNA) where: Base-Base interactions energy: -355.198 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.231 local terms energy: -176.876206 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -477.017929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.017929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.017929 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.904 local terms energy: -158.825628 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -476.379189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.379189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379189 (E_RNA) where: Base-Base interactions energy: -322.985 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.306 local terms energy: -153.088283 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -419.548427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.548427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.548427 (E_RNA) where: Base-Base interactions energy: -275.839 where: short stacking energy: -118.647 Base-Backbone interact. energy: -1.568 local terms energy: -142.141471 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -27.227 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -290.793078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.793078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.793078 (E_RNA) where: Base-Base interactions energy: -156.009 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.909 local terms energy: -133.874523 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -168.541198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.541198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.541198 (E_RNA) where: Base-Base interactions energy: -59.703 where: short stacking energy: -47.018 Base-Backbone interact. energy: -1.285 local terms energy: -107.552782 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -724.182296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.182296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.182296 (E_RNA) where: Base-Base interactions energy: -511.564 where: short stacking energy: -210.670 Base-Backbone interact. energy: -0.783 local terms energy: -211.835347 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -667.173095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.173095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.173095 (E_RNA) where: Base-Base interactions energy: -458.054 where: short stacking energy: -200.604 Base-Backbone interact. energy: -0.141 local terms energy: -208.977626 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -63.256 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -616.944804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.944804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.944804 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -178.729 Base-Backbone interact. energy: -0.213 local terms energy: -185.316896 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -523.798734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.798734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.798734 (E_RNA) where: Base-Base interactions energy: -341.501 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.264 local terms energy: -182.033742 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -555.771050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771050 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.285 local terms energy: -166.793165 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -472.618826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.618826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.618826 (E_RNA) where: Base-Base interactions energy: -323.476 where: short stacking energy: -129.490 Base-Backbone interact. energy: -0.113 local terms energy: -149.030285 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -458.186796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.186796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.186796 (E_RNA) where: Base-Base interactions energy: -287.368 where: short stacking energy: -116.275 Base-Backbone interact. energy: 0.021 local terms energy: -170.839099 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -456.994902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.994902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.994902 (E_RNA) where: Base-Base interactions energy: -295.488 where: short stacking energy: -120.571 Base-Backbone interact. energy: -1.386 local terms energy: -160.121023 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -28.682 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -276.480647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.480647 (E_RNA) where: Base-Base interactions energy: -143.011 where: short stacking energy: -73.292 Base-Backbone interact. energy: 1.251 local terms energy: -134.720258 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -180.255678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.255678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.255678 (E_RNA) where: Base-Base interactions energy: -74.131 where: short stacking energy: -47.109 Base-Backbone interact. energy: -0.665 local terms energy: -105.459492 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -715.694523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.694523 (E_RNA) where: Base-Base interactions energy: -502.655 where: short stacking energy: -211.080 Base-Backbone interact. energy: -0.170 local terms energy: -212.869001 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -662.257877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.257877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.257877 (E_RNA) where: Base-Base interactions energy: -457.113 where: short stacking energy: -210.866 Base-Backbone interact. energy: -0.594 local terms energy: -204.550242 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -67.923 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -623.911156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.911156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.911156 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -166.531 Base-Backbone interact. energy: -1.139 local terms energy: -210.632087 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -525.183320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.183320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183320 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -136.030 Base-Backbone interact. energy: -1.703 local terms energy: -187.158499 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -38.708 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: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -581.495094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.495094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495094 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -184.019 Base-Backbone interact. energy: -0.125 local terms energy: -189.116570 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -485.066855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.066855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.066855 (E_RNA) where: Base-Base interactions energy: -333.397 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.138 local terms energy: -151.531740 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -483.365371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.365371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.365371 (E_RNA) where: Base-Base interactions energy: -330.995 where: short stacking energy: -144.955 Base-Backbone interact. energy: -1.470 local terms energy: -150.900562 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -424.694804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.694804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.694804 (E_RNA) where: Base-Base interactions energy: -286.866 where: short stacking energy: -127.324 Base-Backbone interact. energy: -1.717 local terms energy: -136.111480 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -22.885 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: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -250.329011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.329011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.329011 (E_RNA) where: Base-Base interactions energy: -131.237 where: short stacking energy: -75.367 Base-Backbone interact. energy: -0.629 local terms energy: -118.462772 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -181.207806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.207806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.207806 (E_RNA) where: Base-Base interactions energy: -76.526 where: short stacking energy: -64.133 Base-Backbone interact. energy: 1.922 local terms energy: -106.603206 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -721.464595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.464595 (E_RNA) where: Base-Base interactions energy: -494.896 where: short stacking energy: -203.352 Base-Backbone interact. energy: -0.519 local terms energy: -226.049646 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -665.950052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.950052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.950052 (E_RNA) where: Base-Base interactions energy: -452.007 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.771 local terms energy: -213.172035 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -639.970075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.970075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.970075 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -186.900 Base-Backbone interact. energy: -0.096 local terms energy: -206.838513 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -587.545282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545282 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.324 local terms energy: -193.501504 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -522.744741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.744741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.744741 (E_RNA) where: Base-Base interactions energy: -349.333 where: short stacking energy: -139.175 Base-Backbone interact. energy: -1.095 local terms energy: -172.316641 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -505.363724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.363724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.363724 (E_RNA) where: Base-Base interactions energy: -344.001 where: short stacking energy: -139.167 Base-Backbone interact. energy: -1.686 local terms energy: -159.676203 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -498.021095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.021095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.021095 (E_RNA) where: Base-Base interactions energy: -326.699 where: short stacking energy: -156.484 Base-Backbone interact. energy: 2.650 local terms energy: -173.972369 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -35.895 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -412.445051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.445051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.445051 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.284 local terms energy: -157.081966 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -29.196 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -244.389460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.389460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.389460 (E_RNA) where: Base-Base interactions energy: -122.759 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.433 local terms energy: -121.198072 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -179.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.254031 (E_RNA) where: Base-Base interactions energy: -60.854 where: short stacking energy: -52.587 Base-Backbone interact. energy: 1.965 local terms energy: -120.365184 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -712.513040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.513040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.513040 (E_RNA) where: Base-Base interactions energy: -495.309 where: short stacking energy: -204.669 Base-Backbone interact. energy: -0.285 local terms energy: -216.919403 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -659.136653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.136653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.136653 (E_RNA) where: Base-Base interactions energy: -454.137 where: short stacking energy: -189.971 Base-Backbone interact. energy: -0.010 local terms energy: -204.989634 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -624.888865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.888865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.888865 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -191.870 Base-Backbone interact. energy: 1.326 local terms energy: -198.783518 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -585.619927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.619927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619927 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -184.407 Base-Backbone interact. energy: -0.068 local terms energy: -187.580605 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -515.682237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.682237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682237 (E_RNA) where: Base-Base interactions energy: -348.283 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.412 local terms energy: -166.986830 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -494.885143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.885143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.885143 (E_RNA) where: Base-Base interactions energy: -347.218 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.600 local terms energy: -147.067438 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -474.472285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.472285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.472285 (E_RNA) where: Base-Base interactions energy: -303.882 where: short stacking energy: -142.228 Base-Backbone interact. energy: 0.914 local terms energy: -171.504607 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -457.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.996690 (E_RNA) where: Base-Base interactions energy: -300.472 where: short stacking energy: -145.089 Base-Backbone interact. energy: -2.201 local terms energy: -155.322891 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -241.057099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.057099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.057099 (E_RNA) where: Base-Base interactions energy: -125.589 where: short stacking energy: -85.013 Base-Backbone interact. energy: -0.485 local terms energy: -114.983328 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -253.619023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.619023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.619023 (E_RNA) where: Base-Base interactions energy: -148.709 where: short stacking energy: -68.627 Base-Backbone interact. energy: -0.175 local terms energy: -104.734344 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -726.838456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.838456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.838456 (E_RNA) where: Base-Base interactions energy: -518.783 where: short stacking energy: -206.958 Base-Backbone interact. energy: 0.269 local terms energy: -208.324933 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -61.240 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -668.732033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.732033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.732033 (E_RNA) where: Base-Base interactions energy: -454.628 where: short stacking energy: -204.955 Base-Backbone interact. energy: -0.218 local terms energy: -213.886120 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -639.648589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.648589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.648589 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -193.218 Base-Backbone interact. energy: -1.761 local terms energy: -194.168083 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -587.248672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248672 (E_RNA) where: Base-Base interactions energy: -395.020 where: short stacking energy: -177.462 Base-Backbone interact. energy: -1.610 local terms energy: -190.618159 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -527.865455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.865455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865455 (E_RNA) where: Base-Base interactions energy: -347.895 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.735 local terms energy: -179.235241 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -480.193932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193932 (E_RNA) where: Base-Base interactions energy: -325.057 where: short stacking energy: -155.775 Base-Backbone interact. energy: 0.582 local terms energy: -155.719023 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -482.389219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.389219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.389219 (E_RNA) where: Base-Base interactions energy: -326.592 where: short stacking energy: -139.419 Base-Backbone interact. energy: 2.587 local terms energy: -158.384425 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -38.984 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -422.712607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.712607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.712607 (E_RNA) where: Base-Base interactions energy: -274.607 where: short stacking energy: -115.878 Base-Backbone interact. energy: -1.448 local terms energy: -146.657379 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -23.514 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -300.837425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.837425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.837425 (E_RNA) where: Base-Base interactions energy: -173.019 where: short stacking energy: -100.695 Base-Backbone interact. energy: 1.207 local terms energy: -129.025389 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -12.857 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -255.110071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.110071 (E_RNA) where: Base-Base interactions energy: -130.629 where: short stacking energy: -60.416 Base-Backbone interact. energy: 0.142 local terms energy: -124.623143 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -7.146 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -722.725619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.725619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.725619 (E_RNA) where: Base-Base interactions energy: -505.878 where: short stacking energy: -206.168 Base-Backbone interact. energy: -0.117 local terms energy: -216.730280 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -65.226 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -683.605180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.605180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.605180 (E_RNA) where: Base-Base interactions energy: -468.745 where: short stacking energy: -212.385 Base-Backbone interact. energy: -0.419 local terms energy: -214.441186 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -66.035 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -625.240853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.240853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.240853 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -193.706 Base-Backbone interact. energy: -0.449 local terms energy: -193.657331 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -568.615249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615249 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.354 local terms energy: -175.839827 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -532.123414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.123414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.123414 (E_RNA) where: Base-Base interactions energy: -357.594 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.871 local terms energy: -173.658775 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -481.248608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.248608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.248608 (E_RNA) where: Base-Base interactions energy: -320.927 where: short stacking energy: -134.690 Base-Backbone interact. energy: 0.897 local terms energy: -161.218140 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -452.935378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.935378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.935378 (E_RNA) where: Base-Base interactions energy: -305.718 where: short stacking energy: -130.248 Base-Backbone interact. energy: 3.961 local terms energy: -151.178688 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -453.913073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.913073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.913073 (E_RNA) where: Base-Base interactions energy: -289.804 where: short stacking energy: -127.891 Base-Backbone interact. energy: -1.536 local terms energy: -162.573129 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -304.787568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.787568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.787568 (E_RNA) where: Base-Base interactions energy: -183.391 where: short stacking energy: -93.245 Base-Backbone interact. energy: -0.382 local terms energy: -121.014040 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -265.596148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.596148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.596148 (E_RNA) where: Base-Base interactions energy: -144.238 where: short stacking energy: -73.722 Base-Backbone interact. energy: -0.530 local terms energy: -120.828190 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -719.182737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.182737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.182737 (E_RNA) where: Base-Base interactions energy: -503.825 where: short stacking energy: -205.895 Base-Backbone interact. energy: -0.306 local terms energy: -215.052115 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -63.272 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -673.315132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.315132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.315132 (E_RNA) where: Base-Base interactions energy: -470.693 where: short stacking energy: -190.725 Base-Backbone interact. energy: -0.135 local terms energy: -202.486162 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -55.167 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -627.145814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.145814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.145814 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -184.861 Base-Backbone interact. energy: -0.407 local terms energy: -183.492476 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -52.818 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -572.158512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.158512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158512 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -154.837 Base-Backbone interact. energy: -2.309 local terms energy: -179.694752 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -39.877 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -528.681050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.681050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.681050 (E_RNA) where: Base-Base interactions energy: -348.979 where: short stacking energy: -158.667 Base-Backbone interact. energy: 0.693 local terms energy: -180.394476 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -500.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110532 (E_RNA) where: Base-Base interactions energy: -334.508 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.799 local terms energy: -164.804004 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -24.933 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -430.501154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.501154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.501154 (E_RNA) where: Base-Base interactions energy: -275.747 where: short stacking energy: -111.617 Base-Backbone interact. energy: -1.368 local terms energy: -153.386311 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -24.023 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -411.972015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.972015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.972015 (E_RNA) where: Base-Base interactions energy: -279.150 where: short stacking energy: -133.532 Base-Backbone interact. energy: 3.018 local terms energy: -135.839656 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -294.521191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.521191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.521191 (E_RNA) where: Base-Base interactions energy: -172.322 where: short stacking energy: -82.187 Base-Backbone interact. energy: -1.356 local terms energy: -120.842951 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -228.154351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.154351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.154351 (E_RNA) where: Base-Base interactions energy: -114.793 where: short stacking energy: -62.148 Base-Backbone interact. energy: -0.197 local terms energy: -113.164095 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -711.234830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.234830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.234830 (E_RNA) where: Base-Base interactions energy: -489.731 where: short stacking energy: -201.962 Base-Backbone interact. energy: -0.377 local terms energy: -221.126674 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -64.021 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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -663.940071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.940071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.940071 (E_RNA) where: Base-Base interactions energy: -448.813 where: short stacking energy: -200.809 Base-Backbone interact. energy: -0.156 local terms energy: -214.971058 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -623.664017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.664017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.664017 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -183.590 Base-Backbone interact. energy: -1.333 local terms energy: -189.767829 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -572.191197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.191197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191197 (E_RNA) where: Base-Base interactions energy: -378.195 where: short stacking energy: -154.072 Base-Backbone interact. energy: -1.654 local terms energy: -192.342120 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -594.081622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.081622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.081622 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -189.248 Base-Backbone interact. energy: -0.545 local terms energy: -185.307316 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -55.557 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -447.451764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.451764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.451764 (E_RNA) where: Base-Base interactions energy: -290.878 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.882 local terms energy: -155.691538 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -448.155904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.155904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.155904 (E_RNA) where: Base-Base interactions energy: -301.532 where: short stacking energy: -132.920 Base-Backbone interact. energy: 0.970 local terms energy: -147.593993 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -446.383919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.383919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.383919 (E_RNA) where: Base-Base interactions energy: -291.028 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.744 local terms energy: -154.612034 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -292.281858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.281858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.281858 (E_RNA) where: Base-Base interactions energy: -177.376 where: short stacking energy: -88.600 Base-Backbone interact. energy: -1.185 local terms energy: -113.720371 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -5.832 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -265.041850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.041850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.041850 (E_RNA) where: Base-Base interactions energy: -142.786 where: short stacking energy: -82.245 Base-Backbone interact. energy: -0.859 local terms energy: -121.397020 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -9.203 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -729.719612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.719612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.719612 (E_RNA) where: Base-Base interactions energy: -502.943 where: short stacking energy: -206.336 Base-Backbone interact. energy: -1.046 local terms energy: -225.730562 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -675.490680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.490680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.490680 (E_RNA) where: Base-Base interactions energy: -467.045 where: short stacking energy: -215.061 Base-Backbone interact. energy: -0.310 local terms energy: -208.135025 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -631.190954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.190954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.190954 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -178.247 Base-Backbone interact. energy: -1.244 local terms energy: -198.474470 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -56.700 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -563.085666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085666 (E_RNA) where: Base-Base interactions energy: -375.581 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.536 local terms energy: -186.968278 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -508.309081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.309081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.309081 (E_RNA) where: Base-Base interactions energy: -344.781 where: short stacking energy: -138.277 Base-Backbone interact. energy: 0.894 local terms energy: -164.422283 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -475.466783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.466783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.466783 (E_RNA) where: Base-Base interactions energy: -301.888 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.134 local terms energy: -173.445407 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -440.379950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.379950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.379950 (E_RNA) where: Base-Base interactions energy: -294.046 where: short stacking energy: -125.070 Base-Backbone interact. energy: -1.367 local terms energy: -144.967009 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -23.059 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: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -433.955783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.955783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.955783 (E_RNA) where: Base-Base interactions energy: -267.990 where: short stacking energy: -111.507 Base-Backbone interact. energy: -0.175 local terms energy: -165.790850 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -302.283832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.283832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.283832 (E_RNA) where: Base-Base interactions energy: -179.441 where: short stacking energy: -90.257 Base-Backbone interact. energy: 0.666 local terms energy: -123.509323 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -298.637014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.637014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.637014 (E_RNA) where: Base-Base interactions energy: -180.706 where: short stacking energy: -81.876 Base-Backbone interact. energy: 0.537 local terms energy: -118.468556 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -716.494238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.494238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.494238 (E_RNA) where: Base-Base interactions energy: -498.885 where: short stacking energy: -208.233 Base-Backbone interact. energy: -0.399 local terms energy: -217.210642 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -678.870772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.870772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.870772 (E_RNA) where: Base-Base interactions energy: -464.312 where: short stacking energy: -208.405 Base-Backbone interact. energy: -0.211 local terms energy: -214.348381 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -620.993004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.993004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.993004 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -179.129 Base-Backbone interact. energy: -0.182 local terms energy: -208.504416 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -555.322234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.322234 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.331 local terms energy: -180.761747 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -474.443833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.443833 (E_RNA) where: Base-Base interactions energy: -311.256 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.520 local terms energy: -162.667862 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -18.839 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -514.600301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.600301 (E_RNA) where: Base-Base interactions energy: -343.870 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.252 local terms energy: -170.477720 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -454.508481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.508481 (E_RNA) where: Base-Base interactions energy: -308.743 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.854 local terms energy: -144.911594 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -438.704505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.704505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.704505 (E_RNA) where: Base-Base interactions energy: -285.777 where: short stacking energy: -116.345 Base-Backbone interact. energy: -2.178 local terms energy: -150.749785 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -20.262 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: 316 Temperature: 1.300000 Total energy: -328.105330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.105330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.105330 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -85.810 Base-Backbone interact. energy: -1.084 local terms energy: -129.127234 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -319.184906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.184906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.184906 (E_RNA) where: Base-Base interactions energy: -185.593 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.690 local terms energy: -132.902643 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -11.688 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -721.165760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.165760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.165760 (E_RNA) where: Base-Base interactions energy: -494.469 where: short stacking energy: -208.187 Base-Backbone interact. energy: -0.018 local terms energy: -226.678542 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -677.657171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.657171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.657171 (E_RNA) where: Base-Base interactions energy: -476.863 where: short stacking energy: -202.375 Base-Backbone interact. energy: -0.538 local terms energy: -200.255480 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -60.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -621.161899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.161899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.161899 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -186.242 Base-Backbone interact. energy: -0.806 local terms energy: -188.562785 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -560.838459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838459 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.924 local terms energy: -192.524358 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -502.867127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.867127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.867127 (E_RNA) where: Base-Base interactions energy: -326.145 where: short stacking energy: -142.059 Base-Backbone interact. energy: -1.428 local terms energy: -175.293654 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -508.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.831052 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.373 local terms energy: -157.647212 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -484.353177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.353177 (E_RNA) where: Base-Base interactions energy: -330.712 where: short stacking energy: -152.470 Base-Backbone interact. energy: 0.049 local terms energy: -153.690543 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -437.990427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.990427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.990427 (E_RNA) where: Base-Base interactions energy: -288.459 where: short stacking energy: -111.227 Base-Backbone interact. energy: 1.023 local terms energy: -150.553794 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -329.559493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.559493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.559493 (E_RNA) where: Base-Base interactions energy: -189.205 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.587 local terms energy: -139.767005 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -328.142219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.142219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.142219 (E_RNA) where: Base-Base interactions energy: -203.968 where: short stacking energy: -96.481 Base-Backbone interact. energy: 3.190 local terms energy: -127.365020 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -720.628474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.628474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.628474 (E_RNA) where: Base-Base interactions energy: -496.286 where: short stacking energy: -212.350 Base-Backbone interact. energy: -0.060 local terms energy: -224.283298 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -68.614 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -681.813738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.813738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.813738 (E_RNA) where: Base-Base interactions energy: -466.949 where: short stacking energy: -209.385 Base-Backbone interact. energy: -0.297 local terms energy: -214.568014 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -625.470631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.470631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.470631 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -179.078 Base-Backbone interact. energy: -1.047 local terms energy: -209.259875 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -29.130 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: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -566.073046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.073046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073046 (E_RNA) where: Base-Base interactions energy: -367.357 where: short stacking energy: -188.362 Base-Backbone interact. energy: 0.395 local terms energy: -199.111249 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -519.849712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.849712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.849712 (E_RNA) where: Base-Base interactions energy: -362.040 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.465 local terms energy: -157.344830 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -474.768911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.768911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.768911 (E_RNA) where: Base-Base interactions energy: -306.234 where: short stacking energy: -148.525 Base-Backbone interact. energy: 1.549 local terms energy: -170.083665 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -459.801820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.801820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.801820 (E_RNA) where: Base-Base interactions energy: -298.423 where: short stacking energy: -125.487 Base-Backbone interact. energy: -2.423 local terms energy: -158.955730 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -439.785144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.785144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.785144 (E_RNA) where: Base-Base interactions energy: -304.589 where: short stacking energy: -125.232 Base-Backbone interact. energy: 1.296 local terms energy: -136.492020 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -20.318 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -316.210695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.210695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.210695 (E_RNA) where: Base-Base interactions energy: -193.166 where: short stacking energy: -92.794 Base-Backbone interact. energy: 0.340 local terms energy: -123.384601 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -237.209976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.209976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.209976 (E_RNA) where: Base-Base interactions energy: -114.043 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.669 local terms energy: -122.497766 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -716.095593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.095593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.095593 (E_RNA) where: Base-Base interactions energy: -503.626 where: short stacking energy: -215.012 Base-Backbone interact. energy: -0.042 local terms energy: -212.427548 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -63.625 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -691.411877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.411877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.411877 (E_RNA) where: Base-Base interactions energy: -465.252 where: short stacking energy: -209.777 Base-Backbone interact. energy: 0.349 local terms energy: -226.508945 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -633.263161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.263161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.263161 (E_RNA) where: Base-Base interactions energy: -418.698 where: short stacking energy: -186.507 Base-Backbone interact. energy: -1.490 local terms energy: -213.075451 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -588.027677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027677 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -173.585 Base-Backbone interact. energy: -1.600 local terms energy: -188.109216 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -504.946398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.946398 (E_RNA) where: Base-Base interactions energy: -334.173 where: short stacking energy: -142.463 Base-Backbone interact. energy: 3.075 local terms energy: -173.848415 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -484.404442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404442 (E_RNA) where: Base-Base interactions energy: -299.598 where: short stacking energy: -144.544 Base-Backbone interact. energy: -1.634 local terms energy: -183.173278 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -450.085863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.085863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.085863 (E_RNA) where: Base-Base interactions energy: -295.945 where: short stacking energy: -132.401 Base-Backbone interact. energy: -0.576 local terms energy: -153.565231 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -459.742885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.742885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.742885 (E_RNA) where: Base-Base interactions energy: -297.913 where: short stacking energy: -133.680 Base-Backbone interact. energy: -1.173 local terms energy: -160.657092 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -337.092312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.092312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.092312 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -103.014 Base-Backbone interact. energy: -0.258 local terms energy: -125.155705 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -173.033786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.033786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.033786 (E_RNA) where: Base-Base interactions energy: -58.506 where: short stacking energy: -44.018 Base-Backbone interact. energy: 0.700 local terms energy: -115.228192 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -23.704 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -720.786241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.786241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.786241 (E_RNA) where: Base-Base interactions energy: -513.461 where: short stacking energy: -211.975 Base-Backbone interact. energy: -0.759 local terms energy: -206.566620 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -60.474 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -678.352996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.352996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.352996 (E_RNA) where: Base-Base interactions energy: -454.124 where: short stacking energy: -191.855 Base-Backbone interact. energy: -0.100 local terms energy: -224.129645 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -636.982646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.982646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.982646 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -206.355 Base-Backbone interact. energy: -1.159 local terms energy: -197.310936 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -55.826 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -574.919430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.919430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.919430 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -181.543 Base-Backbone interact. energy: -0.375 local terms energy: -193.238683 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -55.968 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: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -528.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.607671 (E_RNA) where: Base-Base interactions energy: -338.366 where: short stacking energy: -155.001 Base-Backbone interact. energy: 0.564 local terms energy: -190.805859 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -467.117327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.117327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.117327 (E_RNA) where: Base-Base interactions energy: -308.364 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.464 local terms energy: -158.289193 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -462.083331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.083331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.083331 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -134.948 Base-Backbone interact. energy: -1.465 local terms energy: -144.604473 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -427.471688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.471688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.471688 (E_RNA) where: Base-Base interactions energy: -280.449 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.148 local terms energy: -146.875097 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -319.854968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.854968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.854968 (E_RNA) where: Base-Base interactions energy: -200.903 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.595 local terms energy: -118.356358 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -192.183261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.183261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.183261 (E_RNA) where: Base-Base interactions energy: -69.563 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.096 local terms energy: -122.525014 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -715.229710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.229710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.229710 (E_RNA) where: Base-Base interactions energy: -509.742 where: short stacking energy: -212.647 Base-Backbone interact. energy: -0.438 local terms energy: -205.049356 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -62.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -677.260612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.260612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.260612 (E_RNA) where: Base-Base interactions energy: -458.779 where: short stacking energy: -197.186 Base-Backbone interact. energy: -0.014 local terms energy: -218.467697 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -71.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -631.728921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.728921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.728921 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -189.265 Base-Backbone interact. energy: 0.122 local terms energy: -198.580070 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -579.834531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.834531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.834531 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -177.375 Base-Backbone interact. energy: 0.697 local terms energy: -194.085606 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -505.702067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.702067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.702067 (E_RNA) where: Base-Base interactions energy: -328.100 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.341 local terms energy: -177.261070 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -487.967553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.967553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.967553 (E_RNA) where: Base-Base interactions energy: -325.263 where: short stacking energy: -117.506 Base-Backbone interact. energy: -0.568 local terms energy: -162.136769 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -25.892 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -467.135936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.135936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.135936 (E_RNA) where: Base-Base interactions energy: -306.503 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.905 local terms energy: -159.727306 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -446.376275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.376275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.376275 (E_RNA) where: Base-Base interactions energy: -294.080 where: short stacking energy: -131.296 Base-Backbone interact. energy: -0.245 local terms energy: -152.051406 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -293.602677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.602677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.602677 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -87.225 Base-Backbone interact. energy: 1.612 local terms energy: -126.706448 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -199.232476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.232476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.232476 (E_RNA) where: Base-Base interactions energy: -93.595 where: short stacking energy: -68.506 Base-Backbone interact. energy: -0.742 local terms energy: -104.895434 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -12.289 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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -723.057976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.057976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.057976 (E_RNA) where: Base-Base interactions energy: -500.915 where: short stacking energy: -204.960 Base-Backbone interact. energy: -0.098 local terms energy: -222.044992 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -65.194 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -681.609542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.609542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.609542 (E_RNA) where: Base-Base interactions energy: -466.014 where: short stacking energy: -205.630 Base-Backbone interact. energy: -0.007 local terms energy: -215.588541 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -625.331953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.331953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.331953 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -185.496 Base-Backbone interact. energy: -0.060 local terms energy: -200.995886 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -553.719604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719604 (E_RNA) where: Base-Base interactions energy: -367.758 where: short stacking energy: -179.003 Base-Backbone interact. energy: -0.747 local terms energy: -185.214120 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -29.897 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -517.175191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.175191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.175191 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.196 local terms energy: -176.268242 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -34.819 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -486.799078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.799078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.799078 (E_RNA) where: Base-Base interactions energy: -333.794 where: short stacking energy: -137.797 Base-Backbone interact. energy: -1.124 local terms energy: -151.880987 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -476.837388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.837388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.837388 (E_RNA) where: Base-Base interactions energy: -322.614 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.435 local terms energy: -153.788528 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -461.430017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.430017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.430017 (E_RNA) where: Base-Base interactions energy: -288.861 where: short stacking energy: -132.407 Base-Backbone interact. energy: -0.539 local terms energy: -172.030180 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -33.586 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -297.010563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.010563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.010563 (E_RNA) where: Base-Base interactions energy: -173.713 where: short stacking energy: -87.714 Base-Backbone interact. energy: -1.332 local terms energy: -121.965972 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -183.033970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.033970 (E_RNA) where: Base-Base interactions energy: -75.256 where: short stacking energy: -43.710 Base-Backbone interact. energy: 1.516 local terms energy: -109.293576 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.476 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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -729.401642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.401642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.401642 (E_RNA) where: Base-Base interactions energy: -512.063 where: short stacking energy: -200.032 Base-Backbone interact. energy: -0.505 local terms energy: -216.834073 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -671.715803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.715803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.715803 (E_RNA) where: Base-Base interactions energy: -454.032 where: short stacking energy: -192.001 Base-Backbone interact. energy: -0.016 local terms energy: -217.668603 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -63.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -631.659156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.659156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.659156 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -185.147 Base-Backbone interact. energy: -1.895 local terms energy: -207.184956 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -512.204345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.204345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.204345 (E_RNA) where: Base-Base interactions energy: -347.248 where: short stacking energy: -141.602 Base-Backbone interact. energy: 0.264 local terms energy: -165.221277 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -520.355758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355758 (E_RNA) where: Base-Base interactions energy: -343.440 where: short stacking energy: -175.663 Base-Backbone interact. energy: -2.166 local terms energy: -174.749224 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -483.458338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.458338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.458338 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -133.373 Base-Backbone interact. energy: -1.759 local terms energy: -160.240372 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -482.965313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.965313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965313 (E_RNA) where: Base-Base interactions energy: -322.145 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.363 local terms energy: -160.457319 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -450.107073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.107073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.107073 (E_RNA) where: Base-Base interactions energy: -285.246 where: short stacking energy: -128.361 Base-Backbone interact. energy: 5.550 local terms energy: -170.411600 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -280.716094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.716094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.716094 (E_RNA) where: Base-Base interactions energy: -156.229 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.778 local terms energy: -123.709044 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -175.458175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.458175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.458175 (E_RNA) where: Base-Base interactions energy: -80.197 where: short stacking energy: -64.620 Base-Backbone interact. energy: 0.596 local terms energy: -95.857060 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -724.870185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.870185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.870185 (E_RNA) where: Base-Base interactions energy: -511.436 where: short stacking energy: -208.931 Base-Backbone interact. energy: -0.417 local terms energy: -213.016495 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -22.103 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: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -669.540643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.540643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.540643 (E_RNA) where: Base-Base interactions energy: -455.763 where: short stacking energy: -195.778 Base-Backbone interact. energy: -0.265 local terms energy: -213.513061 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -62.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -613.185788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.185788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.185788 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -184.779 Base-Backbone interact. energy: -0.992 local terms energy: -188.383976 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.818 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: 324 Temperature: 1.050000 Total energy: -508.207084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.207084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.207084 (E_RNA) where: Base-Base interactions energy: -342.395 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.363 local terms energy: -165.449899 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -537.343565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343565 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -159.000 Base-Backbone interact. energy: 0.405 local terms energy: -161.967585 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -508.960701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.960701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.960701 (E_RNA) where: Base-Base interactions energy: -341.343 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.494 local terms energy: -167.123624 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -460.871356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.871356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.871356 (E_RNA) where: Base-Base interactions energy: -298.824 where: short stacking energy: -131.248 Base-Backbone interact. energy: -1.500 local terms energy: -160.547168 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -439.104232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.104232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.104232 (E_RNA) where: Base-Base interactions energy: -304.779 where: short stacking energy: -133.173 Base-Backbone interact. energy: -1.521 local terms energy: -132.803982 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -195.871012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871012 (E_RNA) where: Base-Base interactions energy: -86.355 where: short stacking energy: -66.322 Base-Backbone interact. energy: 2.570 local terms energy: -112.086097 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: 7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -290.472073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.472073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.472073 (E_RNA) where: Base-Base interactions energy: -142.078 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.407 local terms energy: -147.986755 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -716.558501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.558501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.558501 (E_RNA) where: Base-Base interactions energy: -502.697 where: short stacking energy: -202.108 Base-Backbone interact. energy: -0.402 local terms energy: -213.459462 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -686.705074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.705074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.705074 (E_RNA) where: Base-Base interactions energy: -472.219 where: short stacking energy: -214.582 Base-Backbone interact. energy: -0.049 local terms energy: -214.437482 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -69.349 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -620.534556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.534556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.534556 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -180.044 Base-Backbone interact. energy: -0.430 local terms energy: -204.271921 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -529.927378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.927378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.927378 (E_RNA) where: Base-Base interactions energy: -341.078 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.368 local terms energy: -188.481553 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -525.521225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.521225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.521225 (E_RNA) where: Base-Base interactions energy: -351.502 where: short stacking energy: -149.598 Base-Backbone interact. energy: -1.274 local terms energy: -172.744702 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -29.938 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: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -507.058117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.058117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.058117 (E_RNA) where: Base-Base interactions energy: -345.975 where: short stacking energy: -137.772 Base-Backbone interact. energy: -1.019 local terms energy: -160.064499 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -485.830414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.830414 (E_RNA) where: Base-Base interactions energy: -318.291 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.873 local terms energy: -166.666344 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -42.932 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -379.944362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.944362 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -112.251 Base-Backbone interact. energy: -1.686 local terms energy: -138.599180 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -183.081632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.081632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.081632 (E_RNA) where: Base-Base interactions energy: -78.007 where: short stacking energy: -46.163 Base-Backbone interact. energy: 3.760 local terms energy: -108.834009 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -270.598761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.598761 (E_RNA) where: Base-Base interactions energy: -142.594 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.256 local terms energy: -127.748252 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -7.549 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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -712.696004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.696004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.696004 (E_RNA) where: Base-Base interactions energy: -492.158 where: short stacking energy: -201.287 Base-Backbone interact. energy: 0.357 local terms energy: -220.894657 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -66.616 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -667.053422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.053422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.053422 (E_RNA) where: Base-Base interactions energy: -454.474 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.004 local terms energy: -212.574829 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -618.522155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.522155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.522155 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.852 local terms energy: -201.034819 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -526.105217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.105217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.105217 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -148.337 Base-Backbone interact. energy: -2.037 local terms energy: -176.425274 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -518.205556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.205556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205556 (E_RNA) where: Base-Base interactions energy: -348.626 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.230 local terms energy: -169.350352 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -482.834694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.834694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.834694 (E_RNA) where: Base-Base interactions energy: -320.632 where: short stacking energy: -141.834 Base-Backbone interact. energy: -1.657 local terms energy: -160.545824 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -394.239491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239491 (E_RNA) where: Base-Base interactions energy: -244.879 where: short stacking energy: -101.017 Base-Backbone interact. energy: -0.804 local terms energy: -148.556763 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -492.709533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.709533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.709533 (E_RNA) where: Base-Base interactions energy: -314.769 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.564 local terms energy: -177.376393 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -286.079455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.079455 (E_RNA) where: Base-Base interactions energy: -150.869 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.610 local terms energy: -134.600386 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -14.501 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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -193.598859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.598859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.598859 (E_RNA) where: Base-Base interactions energy: -73.314 where: short stacking energy: -61.672 Base-Backbone interact. energy: -1.440 local terms energy: -118.844731 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -721.483959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.483959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.483959 (E_RNA) where: Base-Base interactions energy: -508.018 where: short stacking energy: -209.213 Base-Backbone interact. energy: -0.106 local terms energy: -213.359385 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -625.716134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.716134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.716134 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -179.482 Base-Backbone interact. energy: -1.591 local terms energy: -188.768838 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -664.938916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.938916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.938916 (E_RNA) where: Base-Base interactions energy: -454.498 where: short stacking energy: -200.159 Base-Backbone interact. energy: 0.341 local terms energy: -210.782031 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -529.431607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.431607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.431607 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -150.024 Base-Backbone interact. energy: 0.568 local terms energy: -192.776144 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -521.826338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.826338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.826338 (E_RNA) where: Base-Base interactions energy: -337.562 where: short stacking energy: -146.117 Base-Backbone interact. energy: 0.074 local terms energy: -184.338383 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -504.591979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.591979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591979 (E_RNA) where: Base-Base interactions energy: -328.441 where: short stacking energy: -130.492 Base-Backbone interact. energy: -1.059 local terms energy: -175.091887 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -36.913 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: 327 Temperature: 1.200000 Total energy: -447.905635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.905635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.905635 (E_RNA) where: Base-Base interactions energy: -303.044 where: short stacking energy: -139.672 Base-Backbone interact. energy: -1.093 local terms energy: -143.768307 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -467.153102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.153102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.153102 (E_RNA) where: Base-Base interactions energy: -303.211 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.352 local terms energy: -163.590569 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -31.536 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: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -287.715969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.715969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.715969 (E_RNA) where: Base-Base interactions energy: -155.732 where: short stacking energy: -93.994 Base-Backbone interact. energy: 1.622 local terms energy: -133.605920 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -14.177 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -180.479735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.479735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.479735 (E_RNA) where: Base-Base interactions energy: -73.810 where: short stacking energy: -41.568 Base-Backbone interact. energy: 0.183 local terms energy: -106.852910 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: 6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -713.026331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.026331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.026331 (E_RNA) where: Base-Base interactions energy: -494.400 where: short stacking energy: -210.599 Base-Backbone interact. energy: 0.963 local terms energy: -219.589865 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -68.095 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -639.197843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.197843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.197843 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.664 local terms energy: -207.640089 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -32.964 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -668.157981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.157981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.157981 (E_RNA) where: Base-Base interactions energy: -456.980 where: short stacking energy: -209.039 Base-Backbone interact. energy: -0.232 local terms energy: -210.945531 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -560.288371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288371 (E_RNA) where: Base-Base interactions energy: -375.575 where: short stacking energy: -151.597 Base-Backbone interact. energy: -1.802 local terms energy: -182.911327 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -47.769 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -510.802279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.802279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.802279 (E_RNA) where: Base-Base interactions energy: -337.054 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.351 local terms energy: -173.397624 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -476.419201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.419201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.419201 (E_RNA) where: Base-Base interactions energy: -301.206 where: short stacking energy: -129.329 Base-Backbone interact. energy: -0.420 local terms energy: -174.793177 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -28.673 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -475.294410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.294410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.294410 (E_RNA) where: Base-Base interactions energy: -300.630 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.358 local terms energy: -174.306813 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.263 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -409.624128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.624128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.624128 (E_RNA) where: Base-Base interactions energy: -268.756 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.946 local terms energy: -139.921951 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -285.345905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.345905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.345905 (E_RNA) where: Base-Base interactions energy: -161.038 where: short stacking energy: -84.623 Base-Backbone interact. energy: -1.227 local terms energy: -123.080916 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -171.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.562172 (E_RNA) where: Base-Base interactions energy: -52.888 where: short stacking energy: -38.248 Base-Backbone interact. energy: -0.222 local terms energy: -118.451336 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -2.890 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -718.764090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.764090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.764090 (E_RNA) where: Base-Base interactions energy: -508.348 where: short stacking energy: -200.454 Base-Backbone interact. energy: -0.359 local terms energy: -210.057215 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -668.773163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.773163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.773163 (E_RNA) where: Base-Base interactions energy: -448.077 where: short stacking energy: -208.053 Base-Backbone interact. energy: 0.475 local terms energy: -221.171345 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -27.487 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -630.043769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.043769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.043769 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -184.247 Base-Backbone interact. energy: -0.052 local terms energy: -194.065520 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -52.581 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -525.720004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.720004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.720004 (E_RNA) where: Base-Base interactions energy: -351.051 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.471 local terms energy: -174.198355 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -543.486195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.486195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.486195 (E_RNA) where: Base-Base interactions energy: -375.221 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.163 local terms energy: -168.101445 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -517.208663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208663 (E_RNA) where: Base-Base interactions energy: -340.733 where: short stacking energy: -153.573 Base-Backbone interact. energy: 3.672 local terms energy: -180.147858 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -473.763480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.763480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.763480 (E_RNA) where: Base-Base interactions energy: -299.815 where: short stacking energy: -133.617 Base-Backbone interact. energy: -1.638 local terms energy: -172.310643 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -391.527772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.527772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.527772 (E_RNA) where: Base-Base interactions energy: -248.245 where: short stacking energy: -119.794 Base-Backbone interact. energy: -2.133 local terms energy: -141.149746 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -333.178993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.178993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178993 (E_RNA) where: Base-Base interactions energy: -192.606 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.716 local terms energy: -139.857201 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -210.392712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.392712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.392712 (E_RNA) where: Base-Base interactions energy: -101.215 where: short stacking energy: -65.351 Base-Backbone interact. energy: -0.246 local terms energy: -108.931963 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: 0.402 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -708.502177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.502177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.502177 (E_RNA) where: Base-Base interactions energy: -490.055 where: short stacking energy: -209.131 Base-Backbone interact. energy: -0.127 local terms energy: -218.319641 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -675.027041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.027041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.027041 (E_RNA) where: Base-Base interactions energy: -457.072 where: short stacking energy: -193.860 Base-Backbone interact. energy: -1.233 local terms energy: -216.722235 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -627.136470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.136470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.136470 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -170.801 Base-Backbone interact. energy: 0.269 local terms energy: -204.812480 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -547.106282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.106282 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.905 local terms energy: -175.144924 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -575.860459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860459 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -169.754 Base-Backbone interact. energy: 0.819 local terms energy: -172.828965 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.237 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -493.347840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.347840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.347840 (E_RNA) where: Base-Base interactions energy: -322.025 where: short stacking energy: -152.348 Base-Backbone interact. energy: 0.007 local terms energy: -171.329664 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -493.557719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.557719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557719 (E_RNA) where: Base-Base interactions energy: -320.529 where: short stacking energy: -139.355 Base-Backbone interact. energy: -2.567 local terms energy: -170.461442 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -373.497843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.497843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.497843 (E_RNA) where: Base-Base interactions energy: -229.864 where: short stacking energy: -103.808 Base-Backbone interact. energy: -0.394 local terms energy: -143.239817 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -316.017830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.017830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.017830 (E_RNA) where: Base-Base interactions energy: -179.977 where: short stacking energy: -96.645 Base-Backbone interact. energy: -0.858 local terms energy: -135.182702 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -180.156357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.156357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.156357 (E_RNA) where: Base-Base interactions energy: -69.220 where: short stacking energy: -54.052 Base-Backbone interact. energy: 1.219 local terms energy: -112.156218 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: 12.433 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -706.912235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.912235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.912235 (E_RNA) where: Base-Base interactions energy: -498.496 where: short stacking energy: -206.902 Base-Backbone interact. energy: -0.153 local terms energy: -208.263826 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -65.078 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -677.433243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.433243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.433243 (E_RNA) where: Base-Base interactions energy: -478.557 where: short stacking energy: -201.130 Base-Backbone interact. energy: -0.192 local terms energy: -198.684780 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -57.845 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -615.931427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.931427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.931427 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -189.839 Base-Backbone interact. energy: -0.167 local terms energy: -184.166663 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -569.142903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.142903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142903 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.910 local terms energy: -175.312869 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -519.914676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.914676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.914676 (E_RNA) where: Base-Base interactions energy: -346.107 where: short stacking energy: -147.207 Base-Backbone interact. energy: -1.369 local terms energy: -172.438313 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -492.110490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.110490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110490 (E_RNA) where: Base-Base interactions energy: -325.546 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.097 local terms energy: -166.467587 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -22.992 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -503.882347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.882347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.882347 (E_RNA) where: Base-Base interactions energy: -329.908 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.365 local terms energy: -173.608600 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -30.609 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -386.318282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.318282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.318282 (E_RNA) where: Base-Base interactions energy: -238.316 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.307 local terms energy: -147.695340 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -28.069 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -303.360501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360501 (E_RNA) where: Base-Base interactions energy: -164.391 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.411 local terms energy: -138.558472 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -14.741 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -181.366844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.366844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.366844 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -66.887 Base-Backbone interact. energy: 0.638 local terms energy: -113.256552 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -718.062488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.062488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.062488 (E_RNA) where: Base-Base interactions energy: -499.477 where: short stacking energy: -212.523 Base-Backbone interact. energy: 0.350 local terms energy: -218.936113 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -65.047 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -665.672052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.672052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.672052 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -190.753 Base-Backbone interact. energy: -0.199 local terms energy: -209.142918 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -615.572623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.572623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.572623 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -184.718 Base-Backbone interact. energy: -0.687 local terms energy: -193.933439 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -54.236 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -563.622271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.622271 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -164.483 Base-Backbone interact. energy: -1.150 local terms energy: -195.374408 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -498.072093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.072093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.072093 (E_RNA) where: Base-Base interactions energy: -323.599 where: short stacking energy: -145.699 Base-Backbone interact. energy: -1.109 local terms energy: -173.364877 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -502.865943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.865943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.865943 (E_RNA) where: Base-Base interactions energy: -346.557 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.576 local terms energy: -155.732870 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -508.502537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.502537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.502537 (E_RNA) where: Base-Base interactions energy: -322.984 where: short stacking energy: -155.608 Base-Backbone interact. energy: -1.377 local terms energy: -184.141626 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -351.962923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.962923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.962923 (E_RNA) where: Base-Base interactions energy: -203.834 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.169 local terms energy: -147.959326 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -343.461493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.461493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.461493 (E_RNA) where: Base-Base interactions energy: -198.570 where: short stacking energy: -92.895 Base-Backbone interact. energy: 0.723 local terms energy: -145.614059 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -165.770737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.770737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.770737 (E_RNA) where: Base-Base interactions energy: -66.139 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.196 local terms energy: -99.435789 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: 7.727 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -718.696254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.696254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.696254 (E_RNA) where: Base-Base interactions energy: -497.179 where: short stacking energy: -202.891 Base-Backbone interact. energy: -0.316 local terms energy: -221.201284 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -68.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -676.029622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.029622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.029622 (E_RNA) where: Base-Base interactions energy: -474.017 where: short stacking energy: -203.851 Base-Backbone interact. energy: -0.125 local terms energy: -201.888160 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -17.333 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -646.541639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.541639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.541639 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -198.760 Base-Backbone interact. energy: -0.674 local terms energy: -204.467501 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.598008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598008 (E_RNA) where: Base-Base interactions energy: -387.443 where: short stacking energy: -179.192 Base-Backbone interact. energy: -0.166 local terms energy: -188.988197 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -508.315621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.315621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315621 (E_RNA) where: Base-Base interactions energy: -344.832 where: short stacking energy: -163.415 Base-Backbone interact. energy: -1.290 local terms energy: -162.193472 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -498.555117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.555117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.555117 (E_RNA) where: Base-Base interactions energy: -316.877 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.618 local terms energy: -181.059889 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -456.973742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.973742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.973742 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -111.844 Base-Backbone interact. energy: 0.949 local terms energy: -161.612410 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -19.324 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -322.874936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.874936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.874936 (E_RNA) where: Base-Base interactions energy: -181.942 where: short stacking energy: -94.227 Base-Backbone interact. energy: -1.324 local terms energy: -139.608836 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -11.758 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -377.543696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.543696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.543696 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.621 local terms energy: -145.971407 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -181.772559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.772559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.772559 (E_RNA) where: Base-Base interactions energy: -64.956 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.457 local terms energy: -116.359685 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: 4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -723.785627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.785627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.785627 (E_RNA) where: Base-Base interactions energy: -494.787 where: short stacking energy: -201.205 Base-Backbone interact. energy: 0.207 local terms energy: -229.205579 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -682.267462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.267462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.267462 (E_RNA) where: Base-Base interactions energy: -457.245 where: short stacking energy: -204.366 Base-Backbone interact. energy: -0.206 local terms energy: -224.816522 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -67.647 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -630.337426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.337426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.337426 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -181.472 Base-Backbone interact. energy: -1.301 local terms energy: -198.592191 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -574.438679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438679 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.820 local terms energy: -187.295703 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -519.747880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.747880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747880 (E_RNA) where: Base-Base interactions energy: -327.506 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.190 local terms energy: -192.051697 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -494.578257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.578257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.578257 (E_RNA) where: Base-Base interactions energy: -317.478 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.822 local terms energy: -176.278270 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -465.865383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.865383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.865383 (E_RNA) where: Base-Base interactions energy: -305.375 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.093 local terms energy: -160.397554 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -324.650418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.650418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.650418 (E_RNA) where: Base-Base interactions energy: -209.624 where: short stacking energy: -106.794 Base-Backbone interact. energy: -1.179 local terms energy: -113.847755 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -348.328151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.328151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.328151 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -101.963 Base-Backbone interact. energy: 0.630 local terms energy: -130.426671 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -9.369 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -200.744375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.744375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.744375 (E_RNA) where: Base-Base interactions energy: -88.814 where: short stacking energy: -42.448 Base-Backbone interact. energy: 4.513 local terms energy: -116.443962 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -711.558602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.558602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.558602 (E_RNA) where: Base-Base interactions energy: -495.410 where: short stacking energy: -209.681 Base-Backbone interact. energy: -0.289 local terms energy: -215.860314 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -641.873309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.873309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.873309 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -177.500 Base-Backbone interact. energy: -1.058 local terms energy: -193.564963 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -663.143611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.143611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.143611 (E_RNA) where: Base-Base interactions energy: -454.110 where: short stacking energy: -199.779 Base-Backbone interact. energy: -0.011 local terms energy: -209.022464 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -577.937978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.937978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937978 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -157.172 Base-Backbone interact. energy: -1.427 local terms energy: -179.551640 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -529.306542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.306542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.306542 (E_RNA) where: Base-Base interactions energy: -340.074 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.252 local terms energy: -188.980693 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -487.480527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.480527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.480527 (E_RNA) where: Base-Base interactions energy: -318.794 where: short stacking energy: -133.021 Base-Backbone interact. energy: -0.689 local terms energy: -167.997623 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -446.704495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.704495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.704495 (E_RNA) where: Base-Base interactions energy: -275.511 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.317 local terms energy: -170.876459 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -371.055663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.055663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.055663 (E_RNA) where: Base-Base interactions energy: -214.524 where: short stacking energy: -108.480 Base-Backbone interact. energy: -2.991 local terms energy: -153.540928 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -24.073 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -292.363267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.363267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.363267 (E_RNA) where: Base-Base interactions energy: -143.155 where: short stacking energy: -66.942 Base-Backbone interact. energy: -0.837 local terms energy: -148.371206 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -173.033194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.033194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.033194 (E_RNA) where: Base-Base interactions energy: -64.293 where: short stacking energy: -41.104 Base-Backbone interact. energy: -0.018 local terms energy: -108.722347 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: 5.086 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -719.448851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.448851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.448851 (E_RNA) where: Base-Base interactions energy: -490.533 where: short stacking energy: -202.313 Base-Backbone interact. energy: -0.848 local terms energy: -228.068013 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -635.063697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.063697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.063697 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -189.607 Base-Backbone interact. energy: -0.136 local terms energy: -194.923885 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -50.467 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: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -654.877413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.877413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.877413 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -201.285 Base-Backbone interact. energy: -0.317 local terms energy: -213.027118 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -590.050138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050138 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -165.936 Base-Backbone interact. energy: -1.169 local terms energy: -187.017292 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.401 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -538.792748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.792748 (E_RNA) where: Base-Base interactions energy: -351.824 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.607 local terms energy: -186.361150 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -462.939435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.939435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.939435 (E_RNA) where: Base-Base interactions energy: -308.081 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.234 local terms energy: -154.625005 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -422.118467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.118467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.118467 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -106.492 Base-Backbone interact. energy: -0.561 local terms energy: -148.922336 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -389.618551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.618551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.618551 (E_RNA) where: Base-Base interactions energy: -243.346 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.856 local terms energy: -145.416889 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -334.886338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.886338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.886338 (E_RNA) where: Base-Base interactions energy: -208.037 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.492 local terms energy: -126.357323 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -190.815489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.815489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.815489 (E_RNA) where: Base-Base interactions energy: -71.707 where: short stacking energy: -47.641 Base-Backbone interact. energy: -1.013 local terms energy: -118.095522 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -729.638385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.638385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.638385 (E_RNA) where: Base-Base interactions energy: -512.588 where: short stacking energy: -212.964 Base-Backbone interact. energy: -0.661 local terms energy: -216.388901 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -693.528081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.528081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.528081 (E_RNA) where: Base-Base interactions energy: -479.017 where: short stacking energy: -211.560 Base-Backbone interact. energy: -0.086 local terms energy: -214.424446 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -61.423 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -623.641502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.641502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.641502 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -176.234 Base-Backbone interact. energy: -0.237 local terms energy: -200.980033 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -46.948 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -551.997619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.997619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.997619 (E_RNA) where: Base-Base interactions energy: -378.216 where: short stacking energy: -160.803 Base-Backbone interact. energy: 0.636 local terms energy: -174.417299 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -535.553594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.553594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.553594 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.020 local terms energy: -201.030577 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -486.144338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.144338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.144338 (E_RNA) where: Base-Base interactions energy: -326.856 where: short stacking energy: -130.037 Base-Backbone interact. energy: 0.920 local terms energy: -160.207396 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -430.615240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.615240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.615240 (E_RNA) where: Base-Base interactions energy: -292.370 where: short stacking energy: -122.447 Base-Backbone interact. energy: 2.508 local terms energy: -140.752279 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -442.511339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.511339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.511339 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -120.228 Base-Backbone interact. energy: -0.553 local terms energy: -166.069603 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -299.706552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.706552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.706552 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -93.671 Base-Backbone interact. energy: -1.296 local terms energy: -117.097609 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -176.939565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.939565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.939565 (E_RNA) where: Base-Base interactions energy: -71.874 where: short stacking energy: -65.421 Base-Backbone interact. energy: 5.347 local terms energy: -110.412238 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -712.540730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.540730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.540730 (E_RNA) where: Base-Base interactions energy: -499.259 where: short stacking energy: -201.254 Base-Backbone interact. energy: -0.239 local terms energy: -213.043631 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -662.316086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.316086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.316086 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -199.620 Base-Backbone interact. energy: -0.134 local terms energy: -207.029157 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -607.960151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960151 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.238 local terms energy: -188.393737 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -573.681711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.681711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681711 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -157.201 Base-Backbone interact. energy: -1.027 local terms energy: -181.309656 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.926 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -521.657135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.657135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.657135 (E_RNA) where: Base-Base interactions energy: -333.050 where: short stacking energy: -160.101 Base-Backbone interact. energy: -1.433 local terms energy: -187.174108 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -509.528995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.528995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.528995 (E_RNA) where: Base-Base interactions energy: -329.481 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.158 local terms energy: -179.889327 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -461.156341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.156341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.156341 (E_RNA) where: Base-Base interactions energy: -312.492 where: short stacking energy: -145.884 Base-Backbone interact. energy: 0.407 local terms energy: -149.072165 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -34.969 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -450.178679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.178679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.178679 (E_RNA) where: Base-Base interactions energy: -301.292 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.073 local terms energy: -148.813362 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -308.154300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.154300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.154300 (E_RNA) where: Base-Base interactions energy: -171.431 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.322 local terms energy: -136.401066 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.621 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -188.189830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.189830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.189830 (E_RNA) where: Base-Base interactions energy: -72.331 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.716 local terms energy: -115.142826 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: 2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -727.039285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.039285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.039285 (E_RNA) where: Base-Base interactions energy: -504.654 where: short stacking energy: -204.064 Base-Backbone interact. energy: -0.258 local terms energy: -222.127835 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -681.788060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.788060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.788060 (E_RNA) where: Base-Base interactions energy: -468.904 where: short stacking energy: -200.688 Base-Backbone interact. energy: -0.117 local terms energy: -212.766991 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -630.880268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.880268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.880268 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -172.891 Base-Backbone interact. energy: -1.024 local terms energy: -191.047967 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -43.867 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -577.425959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425959 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -154.042 Base-Backbone interact. energy: -1.510 local terms energy: -174.035006 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -516.806135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.806135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.806135 (E_RNA) where: Base-Base interactions energy: -333.980 where: short stacking energy: -160.782 Base-Backbone interact. energy: -1.431 local terms energy: -181.395125 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -480.292429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.292429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.292429 (E_RNA) where: Base-Base interactions energy: -312.911 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.671 local terms energy: -166.710710 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -39.393 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -513.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.259026 (E_RNA) where: Base-Base interactions energy: -341.245 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.190 local terms energy: -171.824031 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -16.338 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -426.018411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.018411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.018411 (E_RNA) where: Base-Base interactions energy: -284.478 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.678 local terms energy: -140.861859 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -18.268 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -272.410843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.410843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.410843 (E_RNA) where: Base-Base interactions energy: -143.192 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.905 local terms energy: -128.313167 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -10.217 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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -188.898746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.898746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.898746 (E_RNA) where: Base-Base interactions energy: -87.358 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.760 local terms energy: -100.780707 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.154 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -719.253164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.253164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.253164 (E_RNA) where: Base-Base interactions energy: -505.312 where: short stacking energy: -203.864 Base-Backbone interact. energy: -1.035 local terms energy: -212.905530 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -61.597 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: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -662.162438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.162438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.162438 (E_RNA) where: Base-Base interactions energy: -449.163 where: short stacking energy: -198.087 Base-Backbone interact. energy: -1.899 local terms energy: -211.099814 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -598.229097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.229097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.229097 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -173.010 Base-Backbone interact. energy: 0.782 local terms energy: -190.897335 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -604.921283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.921283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921283 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -177.695 Base-Backbone interact. energy: -1.113 local terms energy: -190.080066 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -526.801721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.801721 (E_RNA) where: Base-Base interactions energy: -347.552 where: short stacking energy: -145.013 Base-Backbone interact. energy: -2.342 local terms energy: -176.907161 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -495.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.433013 (E_RNA) where: Base-Base interactions energy: -327.093 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.667 local terms energy: -167.672841 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -512.568548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.568548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.568548 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.402 local terms energy: -183.337418 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -427.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.801016 (E_RNA) where: Base-Base interactions energy: -270.990 where: short stacking energy: -119.269 Base-Backbone interact. energy: -1.389 local terms energy: -155.421514 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -17.744 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: 340 Temperature: 1.300000 Total energy: -284.229195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.229195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.229195 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -77.203 Base-Backbone interact. energy: -1.412 local terms energy: -126.966142 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -4.211 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -171.787610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.787610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.787610 (E_RNA) where: Base-Base interactions energy: -49.412 where: short stacking energy: -48.119 Base-Backbone interact. energy: -1.236 local terms energy: -121.139485 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -2.082 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -711.796968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.796968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.796968 (E_RNA) where: Base-Base interactions energy: -504.158 where: short stacking energy: -197.155 Base-Backbone interact. energy: -0.270 local terms energy: -207.368759 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -683.365775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.365775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.365775 (E_RNA) where: Base-Base interactions energy: -467.891 where: short stacking energy: -204.338 Base-Backbone interact. energy: -0.325 local terms energy: -215.150145 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -31.810 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.567329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567329 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -177.330 Base-Backbone interact. energy: -0.713 local terms energy: -195.457314 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -601.409176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409176 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.508 local terms energy: -194.724774 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -484.885626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.885626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.885626 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.383 local terms energy: -159.539661 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -27.745 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -513.089953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.089953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.089953 (E_RNA) where: Base-Base interactions energy: -336.056 where: short stacking energy: -152.620 Base-Backbone interact. energy: 0.570 local terms energy: -177.604008 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -471.530219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.530219 (E_RNA) where: Base-Base interactions energy: -321.220 where: short stacking energy: -136.498 Base-Backbone interact. energy: 1.699 local terms energy: -152.008841 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -417.968156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.968156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.968156 (E_RNA) where: Base-Base interactions energy: -255.742 where: short stacking energy: -113.966 Base-Backbone interact. energy: 0.079 local terms energy: -162.304815 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -290.873093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.873093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.873093 (E_RNA) where: Base-Base interactions energy: -180.339 where: short stacking energy: -94.085 Base-Backbone interact. energy: 2.757 local terms energy: -113.291625 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -12.454 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -171.657691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.657691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.657691 (E_RNA) where: Base-Base interactions energy: -66.124 where: short stacking energy: -60.956 Base-Backbone interact. energy: -2.532 local terms energy: -103.001504 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: 7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -714.150769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.150769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.150769 (E_RNA) where: Base-Base interactions energy: -494.463 where: short stacking energy: -202.437 Base-Backbone interact. energy: -0.781 local terms energy: -218.905874 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -63.579 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -679.206331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.206331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.206331 (E_RNA) where: Base-Base interactions energy: -450.543 where: short stacking energy: -206.266 Base-Backbone interact. energy: 0.376 local terms energy: -229.038873 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -68.546 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -605.276101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.276101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.276101 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.510 local terms energy: -197.047758 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -574.080246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080246 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -149.656 Base-Backbone interact. energy: -2.038 local terms energy: -180.598568 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -520.540081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.540081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.540081 (E_RNA) where: Base-Base interactions energy: -347.630 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.545 local terms energy: -172.365522 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -522.148478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.148478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148478 (E_RNA) where: Base-Base interactions energy: -335.581 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.943 local terms energy: -185.624402 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -45.290 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -457.237271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.237271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.237271 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -139.706 Base-Backbone interact. energy: -1.170 local terms energy: -145.086122 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -30.882 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -430.988777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.988777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.988777 (E_RNA) where: Base-Base interactions energy: -280.903 where: short stacking energy: -127.509 Base-Backbone interact. energy: -1.508 local terms energy: -148.578199 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -298.980158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.980158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.980158 (E_RNA) where: Base-Base interactions energy: -173.247 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.298 local terms energy: -125.435650 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -171.950102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.950102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.950102 (E_RNA) where: Base-Base interactions energy: -68.614 where: short stacking energy: -52.764 Base-Backbone interact. energy: 0.986 local terms energy: -104.321812 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: 10.583 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: 343 Temperature: 0.900000 Total energy: -721.744756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.744756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.744756 (E_RNA) where: Base-Base interactions energy: -511.970 where: short stacking energy: -194.772 Base-Backbone interact. energy: -0.395 local terms energy: -209.379873 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -665.380465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.380465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.380465 (E_RNA) where: Base-Base interactions energy: -452.037 where: short stacking energy: -197.297 Base-Backbone interact. energy: -0.351 local terms energy: -212.992414 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -60.340 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: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.961195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.961195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961195 (E_RNA) where: Base-Base interactions energy: -390.827 where: short stacking energy: -170.646 Base-Backbone interact. energy: 0.464 local terms energy: -192.597816 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -567.906727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906727 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -150.082 Base-Backbone interact. energy: -2.807 local terms energy: -189.105386 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -531.638388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.638388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.638388 (E_RNA) where: Base-Base interactions energy: -342.178 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.564 local terms energy: -188.896157 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -522.637098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.637098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.637098 (E_RNA) where: Base-Base interactions energy: -353.277 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.268 local terms energy: -169.091922 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -36.756 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -444.291630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.291630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.291630 (E_RNA) where: Base-Base interactions energy: -304.420 where: short stacking energy: -143.476 Base-Backbone interact. energy: -1.140 local terms energy: -138.730941 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -470.792758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.792758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.792758 (E_RNA) where: Base-Base interactions energy: -309.419 where: short stacking energy: -138.297 Base-Backbone interact. energy: 1.055 local terms energy: -162.429420 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -304.457380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.457380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.457380 (E_RNA) where: Base-Base interactions energy: -162.257 where: short stacking energy: -96.975 Base-Backbone interact. energy: 0.234 local terms energy: -142.435271 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -165.242451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.242451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.242451 (E_RNA) where: Base-Base interactions energy: -58.407 where: short stacking energy: -56.791 Base-Backbone interact. energy: 0.108 local terms energy: -106.942706 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: 4.877 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -722.679395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.679395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.679395 (E_RNA) where: Base-Base interactions energy: -498.348 where: short stacking energy: -210.842 Base-Backbone interact. energy: -2.418 local terms energy: -221.913728 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -32.101 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -690.567517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.567517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.567517 (E_RNA) where: Base-Base interactions energy: -474.832 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.024 local terms energy: -215.711311 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -583.810156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.810156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810156 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -182.544 Base-Backbone interact. energy: -0.224 local terms energy: -201.828088 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -584.457667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.457667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457667 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.863 local terms energy: -185.533728 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -523.997647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997647 (E_RNA) where: Base-Base interactions energy: -345.831 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.299 local terms energy: -177.867882 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -508.275727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.275727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.275727 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.874 local terms energy: -179.457286 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -467.343770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.343770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.343770 (E_RNA) where: Base-Base interactions energy: -314.849 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.694 local terms energy: -151.800793 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -35.870 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -435.749923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.749923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.749923 (E_RNA) where: Base-Base interactions energy: -277.234 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.302 local terms energy: -158.214712 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -307.125838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.125838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.125838 (E_RNA) where: Base-Base interactions energy: -177.610 where: short stacking energy: -100.904 Base-Backbone interact. energy: -0.755 local terms energy: -128.761305 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -209.413246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.413246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.413246 (E_RNA) where: Base-Base interactions energy: -92.939 where: short stacking energy: -56.143 Base-Backbone interact. energy: 0.624 local terms energy: -117.098094 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -718.584764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.584764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.584764 (E_RNA) where: Base-Base interactions energy: -508.904 where: short stacking energy: -211.089 Base-Backbone interact. energy: 1.267 local terms energy: -210.947294 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -682.307004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.307004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.307004 (E_RNA) where: Base-Base interactions energy: -466.583 where: short stacking energy: -210.845 Base-Backbone interact. energy: -0.049 local terms energy: -215.674947 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -586.101381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.101381 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -181.108 Base-Backbone interact. energy: -0.927 local terms energy: -189.436400 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -591.716671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716671 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.730 local terms energy: -182.528734 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -41.935 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -530.161260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.161260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.161260 (E_RNA) where: Base-Base interactions energy: -347.651 where: short stacking energy: -158.360 Base-Backbone interact. energy: 3.785 local terms energy: -186.295401 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -472.067035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.067035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.067035 (E_RNA) where: Base-Base interactions energy: -309.985 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.426 local terms energy: -161.655923 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -489.079955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.079955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079955 (E_RNA) where: Base-Base interactions energy: -320.256 where: short stacking energy: -145.991 Base-Backbone interact. energy: -1.479 local terms energy: -167.344978 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -463.968707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.968707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.968707 (E_RNA) where: Base-Base interactions energy: -307.194 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.899 local terms energy: -155.875942 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -312.412947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.412947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.412947 (E_RNA) where: Base-Base interactions energy: -173.899 where: short stacking energy: -101.088 Base-Backbone interact. energy: -0.636 local terms energy: -137.877981 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -14.435 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -263.922367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.922367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.922367 (E_RNA) where: Base-Base interactions energy: -152.672 where: short stacking energy: -85.543 Base-Backbone interact. energy: 0.821 local terms energy: -112.071985 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -709.294225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.294225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.294225 (E_RNA) where: Base-Base interactions energy: -489.139 where: short stacking energy: -205.660 Base-Backbone interact. energy: -0.182 local terms energy: -219.973592 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -679.321374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.321374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.321374 (E_RNA) where: Base-Base interactions energy: -449.900 where: short stacking energy: -203.629 Base-Backbone interact. energy: -0.071 local terms energy: -229.349964 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -623.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.656017 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -178.388 Base-Backbone interact. energy: -1.188 local terms energy: -195.482045 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -50.051 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -567.184090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.184090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184090 (E_RNA) where: Base-Base interactions energy: -387.942 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.580 local terms energy: -178.661683 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -541.732504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732504 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.279 local terms energy: -192.204905 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -45.605 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -474.160500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.160500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.160500 (E_RNA) where: Base-Base interactions energy: -314.458 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.148 local terms energy: -159.554589 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -453.947876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.947876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.947876 (E_RNA) where: Base-Base interactions energy: -298.739 where: short stacking energy: -124.640 Base-Backbone interact. energy: -1.147 local terms energy: -154.061790 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -469.916264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.916264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.916264 (E_RNA) where: Base-Base interactions energy: -309.251 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.264 local terms energy: -160.400907 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -30.891 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -324.842650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.842650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.842650 (E_RNA) where: Base-Base interactions energy: -205.410 where: short stacking energy: -96.964 Base-Backbone interact. energy: -1.021 local terms energy: -118.411209 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -235.121849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.121849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121849 (E_RNA) where: Base-Base interactions energy: -122.057 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.935 local terms energy: -112.129968 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -709.874686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.874686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.874686 (E_RNA) where: Base-Base interactions energy: -492.197 where: short stacking energy: -209.118 Base-Backbone interact. energy: -0.155 local terms energy: -217.522840 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -63.278 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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -686.133101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.133101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.133101 (E_RNA) where: Base-Base interactions energy: -478.014 where: short stacking energy: -205.022 Base-Backbone interact. energy: -0.134 local terms energy: -207.984881 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -25.285 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -609.754357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.754357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.754357 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.528 local terms energy: -182.058762 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -546.956670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.956670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956670 (E_RNA) where: Base-Base interactions energy: -368.756 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.997 local terms energy: -177.203285 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -535.012647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012647 (E_RNA) where: Base-Base interactions energy: -342.883 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.026 local terms energy: -192.103276 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -432.197551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.197551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.197551 (E_RNA) where: Base-Base interactions energy: -282.534 where: short stacking energy: -123.297 Base-Backbone interact. energy: -2.675 local terms energy: -146.988541 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -456.740024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.740024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.740024 (E_RNA) where: Base-Base interactions energy: -293.944 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.701 local terms energy: -162.095064 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -31.065 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: 347 Temperature: 1.250000 Total energy: -419.372272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.372272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.372272 (E_RNA) where: Base-Base interactions energy: -271.092 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.877 local terms energy: -147.403401 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -32.622 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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -333.063730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.063730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.063730 (E_RNA) where: Base-Base interactions energy: -189.429 where: short stacking energy: -90.671 Base-Backbone interact. energy: -0.322 local terms energy: -143.312787 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -11.289 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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -205.154395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.154395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.154395 (E_RNA) where: Base-Base interactions energy: -69.816 where: short stacking energy: -68.786 Base-Backbone interact. energy: -0.011 local terms energy: -135.328149 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -3.828 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -724.267739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.267739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.267739 (E_RNA) where: Base-Base interactions energy: -501.671 where: short stacking energy: -212.257 Base-Backbone interact. energy: -0.177 local terms energy: -222.420180 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -60.932 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: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -679.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.443020 (E_RNA) where: Base-Base interactions energy: -470.933 where: short stacking energy: -208.075 Base-Backbone interact. energy: -0.845 local terms energy: -207.665442 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -598.255302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.255302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255302 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -167.894 Base-Backbone interact. energy: -1.011 local terms energy: -186.381392 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -44.382 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -564.822986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.822986 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -154.226 Base-Backbone interact. energy: 0.510 local terms energy: -194.987677 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -555.631783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631783 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -179.698 Base-Backbone interact. energy: 0.658 local terms energy: -187.416637 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -53.194 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -431.294245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.294245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.294245 (E_RNA) where: Base-Base interactions energy: -278.811 where: short stacking energy: -133.055 Base-Backbone interact. energy: 0.461 local terms energy: -152.943500 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -472.527825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.527825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.527825 (E_RNA) where: Base-Base interactions energy: -315.338 where: short stacking energy: -114.983 Base-Backbone interact. energy: -0.733 local terms energy: -156.457550 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -412.250720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.250720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.250720 (E_RNA) where: Base-Base interactions energy: -262.412 where: short stacking energy: -95.645 Base-Backbone interact. energy: -1.358 local terms energy: -148.480444 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -13.118 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -346.074938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074938 (E_RNA) where: Base-Base interactions energy: -203.848 where: short stacking energy: -101.036 Base-Backbone interact. energy: 1.028 local terms energy: -143.254993 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -180.943509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.943509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.943509 (E_RNA) where: Base-Base interactions energy: -65.785 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.800 local terms energy: -114.358679 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -718.514563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.514563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.514563 (E_RNA) where: Base-Base interactions energy: -497.841 where: short stacking energy: -205.979 Base-Backbone interact. energy: -0.611 local terms energy: -220.062724 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -65.374 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -689.270717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.270717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.270717 (E_RNA) where: Base-Base interactions energy: -466.385 where: short stacking energy: -218.314 Base-Backbone interact. energy: -0.879 local terms energy: -222.006659 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -610.625377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.625377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.625377 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -179.991 Base-Backbone interact. energy: -0.730 local terms energy: -192.600970 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -26.040 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -548.418094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418094 (E_RNA) where: Base-Base interactions energy: -354.000 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.993 local terms energy: -193.424316 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -527.913455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.913455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913455 (E_RNA) where: Base-Base interactions energy: -338.211 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.558 local terms energy: -189.144387 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -516.159652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.159652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.159652 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -143.425 Base-Backbone interact. energy: -1.722 local terms energy: -156.563376 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -402.892048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.892048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.892048 (E_RNA) where: Base-Base interactions energy: -264.773 where: short stacking energy: -104.200 Base-Backbone interact. energy: -1.190 local terms energy: -136.928662 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -430.186602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.186602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.186602 (E_RNA) where: Base-Base interactions energy: -292.584 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.067 local terms energy: -137.535480 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -340.100796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.100796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100796 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -107.572 Base-Backbone interact. energy: 2.241 local terms energy: -142.686768 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -16.098 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: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -177.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.640078 (E_RNA) where: Base-Base interactions energy: -68.500 where: short stacking energy: -47.927 Base-Backbone interact. energy: -1.000 local terms energy: -108.140369 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -691.961025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.961025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.961025 (E_RNA) where: Base-Base interactions energy: -470.393 where: short stacking energy: -205.693 Base-Backbone interact. energy: -0.315 local terms energy: -221.253672 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -704.416159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.416159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.416159 (E_RNA) where: Base-Base interactions energy: -487.130 where: short stacking energy: -201.404 Base-Backbone interact. energy: -0.711 local terms energy: -216.575907 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -623.818304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.818304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.818304 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -187.341 Base-Backbone interact. energy: -0.201 local terms energy: -198.483738 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -538.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434246 (E_RNA) where: Base-Base interactions energy: -361.886 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.830 local terms energy: -175.717970 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -537.241049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241049 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -150.223 Base-Backbone interact. energy: 1.186 local terms energy: -173.493386 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -28.700 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -530.208996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.208996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.208996 (E_RNA) where: Base-Base interactions energy: -339.345 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.710 local terms energy: -190.153462 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.625 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: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -414.394712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.394712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.394712 (E_RNA) where: Base-Base interactions energy: -268.231 where: short stacking energy: -113.908 Base-Backbone interact. energy: -0.384 local terms energy: -145.779220 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -440.264982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.264982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.264982 (E_RNA) where: Base-Base interactions energy: -294.947 where: short stacking energy: -117.877 Base-Backbone interact. energy: -0.558 local terms energy: -144.760681 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -314.608305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.608305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.608305 (E_RNA) where: Base-Base interactions energy: -178.068 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.417 local terms energy: -136.123779 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -189.740738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.740738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.740738 (E_RNA) where: Base-Base interactions energy: -87.932 where: short stacking energy: -56.695 Base-Backbone interact. energy: -0.618 local terms energy: -101.190878 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -687.656414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.656414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.656414 (E_RNA) where: Base-Base interactions energy: -473.151 where: short stacking energy: -204.307 Base-Backbone interact. energy: -0.063 local terms energy: -214.441791 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -697.334741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.334741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.334741 (E_RNA) where: Base-Base interactions energy: -477.007 where: short stacking energy: -194.853 Base-Backbone interact. energy: -1.207 local terms energy: -219.120435 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -594.666454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666454 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -162.005 Base-Backbone interact. energy: -1.029 local terms energy: -188.548781 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -553.593807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593807 (E_RNA) where: Base-Base interactions energy: -368.989 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.659 local terms energy: -183.945681 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -35.244 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -550.491472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491472 (E_RNA) where: Base-Base interactions energy: -350.957 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.309 local terms energy: -199.225556 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -500.330817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.330817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.330817 (E_RNA) where: Base-Base interactions energy: -325.259 where: short stacking energy: -152.835 Base-Backbone interact. energy: -1.078 local terms energy: -173.993896 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -44.626 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -448.405473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.405473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.405473 (E_RNA) where: Base-Base interactions energy: -294.988 where: short stacking energy: -125.387 Base-Backbone interact. energy: 0.106 local terms energy: -153.523843 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -22.936 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -407.075921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.075921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.075921 (E_RNA) where: Base-Base interactions energy: -267.131 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.670 local terms energy: -139.274719 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -243.082940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.082940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.082940 (E_RNA) where: Base-Base interactions energy: -128.754 where: short stacking energy: -69.864 Base-Backbone interact. energy: -0.868 local terms energy: -113.460780 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -6.571 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -166.470021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.470021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.470021 (E_RNA) where: Base-Base interactions energy: -46.735 where: short stacking energy: -39.337 Base-Backbone interact. energy: -1.131 local terms energy: -118.604366 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: 8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -719.635895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.635895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.635895 (E_RNA) where: Base-Base interactions energy: -506.237 where: short stacking energy: -199.012 Base-Backbone interact. energy: -0.202 local terms energy: -213.197099 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -63.489 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -686.618944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.618944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.618944 (E_RNA) where: Base-Base interactions energy: -475.052 where: short stacking energy: -216.306 Base-Backbone interact. energy: -0.923 local terms energy: -210.643940 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -555.353737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.353737 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -157.470 Base-Backbone interact. energy: -2.758 local terms energy: -175.346080 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -581.618751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.618751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618751 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.307 local terms energy: -182.553072 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -29.943 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -532.812136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.812136 (E_RNA) where: Base-Base interactions energy: -370.731 where: short stacking energy: -181.595 Base-Backbone interact. energy: -0.266 local terms energy: -161.815458 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -502.027897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.027897 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.729 local terms energy: -177.495069 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -378.679593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.679593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.679593 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -107.941 Base-Backbone interact. energy: -1.726 local terms energy: -133.382922 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -17.288 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -398.924319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.924319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.924319 (E_RNA) where: Base-Base interactions energy: -229.018 where: short stacking energy: -102.347 Base-Backbone interact. energy: -1.273 local terms energy: -168.633332 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -246.132994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.132994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.132994 (E_RNA) where: Base-Base interactions energy: -124.753 where: short stacking energy: -62.939 Base-Backbone interact. energy: -0.616 local terms energy: -120.764349 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -179.099980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.099980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.099980 (E_RNA) where: Base-Base interactions energy: -63.558 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.625 local terms energy: -114.916229 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: 2.044 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -717.287197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.287197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.287197 (E_RNA) where: Base-Base interactions energy: -493.971 where: short stacking energy: -194.369 Base-Backbone interact. energy: -0.764 local terms energy: -222.552738 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -35.095 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: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -685.131064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.131064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.131064 (E_RNA) where: Base-Base interactions energy: -470.997 where: short stacking energy: -206.634 Base-Backbone interact. energy: -0.090 local terms energy: -214.044280 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -61.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -579.956671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956671 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.816 local terms energy: -177.929926 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -37.911 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -615.148619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.148619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.148619 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -177.054 Base-Backbone interact. energy: -0.884 local terms energy: -185.501035 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -519.069548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.069548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.069548 (E_RNA) where: Base-Base interactions energy: -331.412 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.583 local terms energy: -187.074626 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -503.757891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.757891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757891 (E_RNA) where: Base-Base interactions energy: -334.785 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.654 local terms energy: -168.318177 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -394.628309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.628309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.628309 (E_RNA) where: Base-Base interactions energy: -238.148 where: short stacking energy: -115.761 Base-Backbone interact. energy: -1.526 local terms energy: -154.954463 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -398.031450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.031450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.031450 (E_RNA) where: Base-Base interactions energy: -263.198 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.164 local terms energy: -134.669804 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -263.454440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.454440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.454440 (E_RNA) where: Base-Base interactions energy: -154.760 where: short stacking energy: -67.458 Base-Backbone interact. energy: -1.216 local terms energy: -107.478806 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -194.966002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.966002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.966002 (E_RNA) where: Base-Base interactions energy: -75.597 where: short stacking energy: -50.312 Base-Backbone interact. energy: 7.060 local terms energy: -126.428903 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: 2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -724.960592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.960592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.960592 (E_RNA) where: Base-Base interactions energy: -504.763 where: short stacking energy: -200.779 Base-Backbone interact. energy: -0.192 local terms energy: -220.005331 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -667.735778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.735778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.735778 (E_RNA) where: Base-Base interactions energy: -463.529 where: short stacking energy: -207.256 Base-Backbone interact. energy: 1.648 local terms energy: -205.854912 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -611.574201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.574201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.574201 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -188.547 Base-Backbone interact. energy: -1.674 local terms energy: -199.494286 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -566.852906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.852906 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -165.466 Base-Backbone interact. energy: 0.154 local terms energy: -185.779966 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -546.801796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801796 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -159.489 Base-Backbone interact. energy: -1.178 local terms energy: -190.127446 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -525.469346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.469346 (E_RNA) where: Base-Base interactions energy: -349.942 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.099 local terms energy: -175.428218 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -437.910767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.910767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.910767 (E_RNA) where: Base-Base interactions energy: -280.085 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.729 local terms energy: -157.096214 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -351.284467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.284467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.284467 (E_RNA) where: Base-Base interactions energy: -217.157 where: short stacking energy: -98.041 Base-Backbone interact. energy: -0.160 local terms energy: -133.967505 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -269.253477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.253477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.253477 (E_RNA) where: Base-Base interactions energy: -141.683 where: short stacking energy: -78.041 Base-Backbone interact. energy: -0.581 local terms energy: -126.989058 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -179.533756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.533756 (E_RNA) where: Base-Base interactions energy: -71.004 where: short stacking energy: -69.889 Base-Backbone interact. energy: -1.462 local terms energy: -107.067552 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -722.837160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.837160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.837160 (E_RNA) where: Base-Base interactions energy: -515.615 where: short stacking energy: -212.608 Base-Backbone interact. energy: -0.790 local terms energy: -206.431879 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -677.261310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.261310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.261310 (E_RNA) where: Base-Base interactions energy: -475.541 where: short stacking energy: -205.349 Base-Backbone interact. energy: -0.961 local terms energy: -200.759263 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -611.592355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.592355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.592355 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -192.586 Base-Backbone interact. energy: -1.099 local terms energy: -183.864937 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -567.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747715 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -158.042 Base-Backbone interact. energy: -1.572 local terms energy: -181.269564 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -547.559747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.559747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.559747 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.851 local terms energy: -187.080178 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -506.871074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.871074 (E_RNA) where: Base-Base interactions energy: -323.682 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.513 local terms energy: -182.676049 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -426.930104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.930104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.930104 (E_RNA) where: Base-Base interactions energy: -270.321 where: short stacking energy: -114.359 Base-Backbone interact. energy: -2.070 local terms energy: -154.538907 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -403.924204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.924204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.924204 (E_RNA) where: Base-Base interactions energy: -260.443 where: short stacking energy: -118.669 Base-Backbone interact. energy: 0.263 local terms energy: -143.743361 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -285.058357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.058357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.058357 (E_RNA) where: Base-Base interactions energy: -154.754 where: short stacking energy: -83.711 Base-Backbone interact. energy: -3.143 local terms energy: -127.161387 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -14.020 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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -175.851166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.851166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.851166 (E_RNA) where: Base-Base interactions energy: -73.866 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.343 local terms energy: -101.642449 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -6.599 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -713.190317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.190317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.190317 (E_RNA) where: Base-Base interactions energy: -501.681 where: short stacking energy: -205.500 Base-Backbone interact. energy: -0.947 local terms energy: -210.563002 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -670.235267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.235267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.235267 (E_RNA) where: Base-Base interactions energy: -467.942 where: short stacking energy: -199.668 Base-Backbone interact. energy: -0.058 local terms energy: -202.235037 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -60.836 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -615.502498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.502498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.502498 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -187.633 Base-Backbone interact. energy: -1.327 local terms energy: -206.000441 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -564.357457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357457 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.769 local terms energy: -169.488954 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -554.171898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171898 (E_RNA) where: Base-Base interactions energy: -374.077 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.451 local terms energy: -179.643930 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -39.738 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: 356 Temperature: 1.150000 Total energy: -504.887918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.887918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887918 (E_RNA) where: Base-Base interactions energy: -332.712 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.184 local terms energy: -171.991484 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -37.652 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -453.899994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.899994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.899994 (E_RNA) where: Base-Base interactions energy: -298.641 where: short stacking energy: -124.386 Base-Backbone interact. energy: -1.552 local terms energy: -153.706840 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -398.914011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.914011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.914011 (E_RNA) where: Base-Base interactions energy: -253.017 where: short stacking energy: -119.683 Base-Backbone interact. energy: 0.767 local terms energy: -146.663218 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -265.539181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.539181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.539181 (E_RNA) where: Base-Base interactions energy: -142.026 where: short stacking energy: -76.078 Base-Backbone interact. energy: 1.665 local terms energy: -125.178110 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -10.336 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -186.615656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.615656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.615656 (E_RNA) where: Base-Base interactions energy: -77.942 where: short stacking energy: -63.345 Base-Backbone interact. energy: 0.317 local terms energy: -108.990435 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: 2.895 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -709.312668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.312668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.312668 (E_RNA) where: Base-Base interactions energy: -494.367 where: short stacking energy: -212.400 Base-Backbone interact. energy: -0.616 local terms energy: -214.329056 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -691.890772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.890772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.890772 (E_RNA) where: Base-Base interactions energy: -479.110 where: short stacking energy: -201.462 Base-Backbone interact. energy: -0.579 local terms energy: -212.201988 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -612.728978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.728978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.728978 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -179.883 Base-Backbone interact. energy: -0.751 local terms energy: -201.008375 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -570.412848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412848 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -169.338 Base-Backbone interact. energy: -1.339 local terms energy: -172.509291 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -36.131 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -557.931656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931656 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -169.045 Base-Backbone interact. energy: 0.071 local terms energy: -163.961342 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -472.028496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.028496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.028496 (E_RNA) where: Base-Base interactions energy: -302.483 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.332 local terms energy: -169.213879 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -479.944849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.944849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.944849 (E_RNA) where: Base-Base interactions energy: -320.836 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.144 local terms energy: -158.964676 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -432.950141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.950141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.950141 (E_RNA) where: Base-Base interactions energy: -282.663 where: short stacking energy: -117.882 Base-Backbone interact. energy: 0.106 local terms energy: -150.392988 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -273.258492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258492 (E_RNA) where: Base-Base interactions energy: -139.158 where: short stacking energy: -74.771 Base-Backbone interact. energy: -1.265 local terms energy: -132.836127 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -12.258 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -180.467952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.467952 (E_RNA) where: Base-Base interactions energy: -93.563 where: short stacking energy: -54.190 Base-Backbone interact. energy: 0.050 local terms energy: -86.955452 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: 3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -714.591649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.591649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.591649 (E_RNA) where: Base-Base interactions energy: -490.054 where: short stacking energy: -210.332 Base-Backbone interact. energy: -1.355 local terms energy: -223.182518 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -35.115 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -701.090214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.090214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.090214 (E_RNA) where: Base-Base interactions energy: -491.655 where: short stacking energy: -207.525 Base-Backbone interact. energy: -0.303 local terms energy: -209.132157 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -64.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -616.406889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.406889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.406889 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -179.277 Base-Backbone interact. energy: 0.779 local terms energy: -197.859623 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -553.223403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.223403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223403 (E_RNA) where: Base-Base interactions energy: -365.360 where: short stacking energy: -160.822 Base-Backbone interact. energy: -2.457 local terms energy: -185.406161 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -42.986 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -557.297392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.297392 (E_RNA) where: Base-Base interactions energy: -381.372 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.674 local terms energy: -175.251862 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -467.658177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.658177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.658177 (E_RNA) where: Base-Base interactions energy: -290.173 where: short stacking energy: -136.702 Base-Backbone interact. energy: -1.455 local terms energy: -176.030885 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -34.612 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -438.771130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.771130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.771130 (E_RNA) where: Base-Base interactions energy: -289.000 where: short stacking energy: -123.114 Base-Backbone interact. energy: -0.138 local terms energy: -149.634096 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -25.125 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -474.605783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.605783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605783 (E_RNA) where: Base-Base interactions energy: -307.962 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.308 local terms energy: -166.335117 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -43.871 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -295.856595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.856595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.856595 (E_RNA) where: Base-Base interactions energy: -179.058 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.653 local terms energy: -116.145304 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -8.297 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -167.720007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.720007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.720007 (E_RNA) where: Base-Base interactions energy: -62.574 where: short stacking energy: -49.209 Base-Backbone interact. energy: 1.138 local terms energy: -106.284331 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -716.804433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.804433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.804433 (E_RNA) where: Base-Base interactions energy: -503.075 where: short stacking energy: -216.475 Base-Backbone interact. energy: -0.363 local terms energy: -213.366285 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -706.294814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.294814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.294814 (E_RNA) where: Base-Base interactions energy: -500.971 where: short stacking energy: -202.035 Base-Backbone interact. energy: -0.395 local terms energy: -204.928492 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.571837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571837 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -183.608 Base-Backbone interact. energy: -0.026 local terms energy: -190.800615 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -563.571810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571810 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -171.018 Base-Backbone interact. energy: -1.435 local terms energy: -168.027504 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -20.048 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -576.156033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156033 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -155.261 Base-Backbone interact. energy: 0.267 local terms energy: -188.099636 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -481.913452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.913452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.913452 (E_RNA) where: Base-Base interactions energy: -310.668 where: short stacking energy: -131.508 Base-Backbone interact. energy: -0.757 local terms energy: -170.489276 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -482.781624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.781624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.781624 (E_RNA) where: Base-Base interactions energy: -315.242 where: short stacking energy: -142.798 Base-Backbone interact. energy: 0.161 local terms energy: -167.700720 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -476.652735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.652735 (E_RNA) where: Base-Base interactions energy: -312.460 where: short stacking energy: -139.400 Base-Backbone interact. energy: -1.190 local terms energy: -163.003220 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -326.916541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.916541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.916541 (E_RNA) where: Base-Base interactions energy: -197.617 where: short stacking energy: -95.389 Base-Backbone interact. energy: -0.096 local terms energy: -129.203735 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -179.406396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.406396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.406396 (E_RNA) where: Base-Base interactions energy: -69.313 where: short stacking energy: -38.232 Base-Backbone interact. energy: -1.206 local terms energy: -108.887510 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.079 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -710.913808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.913808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.913808 (E_RNA) where: Base-Base interactions energy: -487.507 where: short stacking energy: -201.818 Base-Backbone interact. energy: -0.553 local terms energy: -222.854377 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -714.451534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.451534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.451534 (E_RNA) where: Base-Base interactions energy: -493.945 where: short stacking energy: -216.364 Base-Backbone interact. energy: -0.469 local terms energy: -220.036862 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -607.001885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.001885 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.855 local terms energy: -201.030292 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -55.033 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -543.031523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.031523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031523 (E_RNA) where: Base-Base interactions energy: -361.237 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.680 local terms energy: -181.114461 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -37.825 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -551.635116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.635116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635116 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.286 local terms energy: -176.696523 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -471.495157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.495157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495157 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -138.709 Base-Backbone interact. energy: -2.809 local terms energy: -163.489707 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -30.378 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -465.646286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.646286 (E_RNA) where: Base-Base interactions energy: -322.904 where: short stacking energy: -126.470 Base-Backbone interact. energy: -0.125 local terms energy: -142.616561 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -384.732447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732447 (E_RNA) where: Base-Base interactions energy: -247.382 where: short stacking energy: -120.469 Base-Backbone interact. energy: 1.678 local terms energy: -139.028862 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -320.739801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.739801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.739801 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -86.044 Base-Backbone interact. energy: 3.684 local terms energy: -124.471852 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -156.318210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.318210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.318210 (E_RNA) where: Base-Base interactions energy: -54.751 where: short stacking energy: -35.386 Base-Backbone interact. energy: -0.793 local terms energy: -100.774325 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: 4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -709.133725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.133725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.133725 (E_RNA) where: Base-Base interactions energy: -496.236 where: short stacking energy: -202.590 Base-Backbone interact. energy: -0.338 local terms energy: -212.558973 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -712.512349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.512349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.512349 (E_RNA) where: Base-Base interactions energy: -508.013 where: short stacking energy: -206.843 Base-Backbone interact. energy: -0.274 local terms energy: -204.224890 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -29.227 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -605.434848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434848 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -175.690 Base-Backbone interact. energy: -0.340 local terms energy: -192.464098 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -581.710189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710189 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.214 local terms energy: -191.509540 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -39.501 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -557.305481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.305481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305481 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.252 local terms energy: -173.619115 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -502.305785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305785 (E_RNA) where: Base-Base interactions energy: -327.024 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.757 local terms energy: -174.524054 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -538.202379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202379 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -162.411 Base-Backbone interact. energy: -1.182 local terms energy: -177.280759 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -378.211133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.211133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.211133 (E_RNA) where: Base-Base interactions energy: -232.930 where: short stacking energy: -110.427 Base-Backbone interact. energy: -1.223 local terms energy: -144.057363 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -353.280143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.280143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.280143 (E_RNA) where: Base-Base interactions energy: -215.505 where: short stacking energy: -95.141 Base-Backbone interact. energy: -1.057 local terms energy: -136.718131 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -202.610975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.610975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.610975 (E_RNA) where: Base-Base interactions energy: -74.928 where: short stacking energy: -64.382 Base-Backbone interact. energy: -0.880 local terms energy: -126.802757 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -712.074780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.074780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.074780 (E_RNA) where: Base-Base interactions energy: -506.531 where: short stacking energy: -201.866 Base-Backbone interact. energy: -0.666 local terms energy: -204.877174 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -60.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -677.016560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.016560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.016560 (E_RNA) where: Base-Base interactions energy: -473.012 where: short stacking energy: -191.706 Base-Backbone interact. energy: -0.078 local terms energy: -203.925679 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -579.196596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196596 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -178.163 Base-Backbone interact. energy: -0.197 local terms energy: -174.264804 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -565.227675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.227675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227675 (E_RNA) where: Base-Base interactions energy: -388.866 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.105 local terms energy: -176.256627 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -556.442588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.442588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442588 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -168.174 Base-Backbone interact. energy: 1.190 local terms energy: -170.287239 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.957 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -473.874480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.874480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.874480 (E_RNA) where: Base-Base interactions energy: -317.619 where: short stacking energy: -129.961 Base-Backbone interact. energy: -1.400 local terms energy: -154.854766 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -28.601 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -486.174655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.174655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.174655 (E_RNA) where: Base-Base interactions energy: -316.328 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.462 local terms energy: -169.384239 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -324.033889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.033889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.033889 (E_RNA) where: Base-Base interactions energy: -183.318 where: short stacking energy: -86.702 Base-Backbone interact. energy: -0.550 local terms energy: -140.165341 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -9.282 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: 362 Temperature: 1.300000 Total energy: -354.397019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.397019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.397019 (E_RNA) where: Base-Base interactions energy: -224.560 where: short stacking energy: -89.846 Base-Backbone interact. energy: -1.261 local terms energy: -128.576744 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -184.582155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.582155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.582155 (E_RNA) where: Base-Base interactions energy: -61.280 where: short stacking energy: -53.224 Base-Backbone interact. energy: 1.032 local terms energy: -124.334240 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -1.404 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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -721.203098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.203098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.203098 (E_RNA) where: Base-Base interactions energy: -500.985 where: short stacking energy: -209.691 Base-Backbone interact. energy: -0.227 local terms energy: -219.991431 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -689.890561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.890561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.890561 (E_RNA) where: Base-Base interactions energy: -473.615 where: short stacking energy: -199.310 Base-Backbone interact. energy: -0.081 local terms energy: -216.194378 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -590.539651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539651 (E_RNA) where: Base-Base interactions energy: -391.845 where: short stacking energy: -161.783 Base-Backbone interact. energy: -1.105 local terms energy: -197.589745 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -590.550911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550911 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -167.669 Base-Backbone interact. energy: -1.308 local terms energy: -174.776551 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -42.418 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -579.226699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226699 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.262 local terms energy: -193.878983 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -499.748629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.748629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.748629 (E_RNA) where: Base-Base interactions energy: -328.739 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.424 local terms energy: -170.586349 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -466.206316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.206316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.206316 (E_RNA) where: Base-Base interactions energy: -305.571 where: short stacking energy: -128.699 Base-Backbone interact. energy: 1.665 local terms energy: -162.300300 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -29.929 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -379.879312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.879312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.879312 (E_RNA) where: Base-Base interactions energy: -210.829 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.611 local terms energy: -168.438864 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -327.741451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.741451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.741451 (E_RNA) where: Base-Base interactions energy: -205.182 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.703 local terms energy: -121.856992 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -175.730497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.730497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.730497 (E_RNA) where: Base-Base interactions energy: -71.041 where: short stacking energy: -49.173 Base-Backbone interact. energy: -0.180 local terms energy: -104.509330 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: 2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -720.763729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.763729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.763729 (E_RNA) where: Base-Base interactions energy: -509.033 where: short stacking energy: -207.379 Base-Backbone interact. energy: -0.246 local terms energy: -211.484404 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -64.713 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -668.079727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.079727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.079727 (E_RNA) where: Base-Base interactions energy: -443.212 where: short stacking energy: -192.949 Base-Backbone interact. energy: 1.177 local terms energy: -226.044974 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -590.805112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805112 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.144 local terms energy: -204.054291 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -560.001134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001134 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -172.731 Base-Backbone interact. energy: 0.031 local terms energy: -182.972674 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -561.789318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.789318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.789318 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -157.221 Base-Backbone interact. energy: -1.196 local terms energy: -175.137814 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -39.855 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -482.573804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.573804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.573804 (E_RNA) where: Base-Base interactions energy: -323.128 where: short stacking energy: -136.456 Base-Backbone interact. energy: -1.750 local terms energy: -157.696072 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -27.727 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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -427.455196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.455196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.455196 (E_RNA) where: Base-Base interactions energy: -283.503 where: short stacking energy: -134.305 Base-Backbone interact. energy: -1.452 local terms energy: -142.499459 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -21.570 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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -391.873526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.873526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.873526 (E_RNA) where: Base-Base interactions energy: -242.755 where: short stacking energy: -111.020 Base-Backbone interact. energy: -1.154 local terms energy: -147.964558 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -29.132 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -324.293502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.293502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.293502 (E_RNA) where: Base-Base interactions energy: -179.277 where: short stacking energy: -83.059 Base-Backbone interact. energy: -0.383 local terms energy: -144.633674 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -178.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.794233 (E_RNA) where: Base-Base interactions energy: -52.658 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.679 local terms energy: -125.457686 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -719.594241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.594241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.594241 (E_RNA) where: Base-Base interactions energy: -509.704 where: short stacking energy: -206.763 Base-Backbone interact. energy: 0.520 local terms energy: -210.410707 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -598.424200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424200 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.641 local terms energy: -187.052269 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -681.063737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.063737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.063737 (E_RNA) where: Base-Base interactions energy: -456.772 where: short stacking energy: -193.796 Base-Backbone interact. energy: -0.744 local terms energy: -223.547412 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669676 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -168.194 Base-Backbone interact. energy: -1.489 local terms energy: -188.697704 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -526.531604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.531604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531604 (E_RNA) where: Base-Base interactions energy: -357.375 where: short stacking energy: -144.692 Base-Backbone interact. energy: -1.078 local terms energy: -168.078975 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -26.938 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -514.504540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.504540 (E_RNA) where: Base-Base interactions energy: -345.247 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.769 local terms energy: -168.488590 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -451.790286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.790286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.790286 (E_RNA) where: Base-Base interactions energy: -281.725 where: short stacking energy: -131.569 Base-Backbone interact. energy: 0.657 local terms energy: -170.722591 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -319.137344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.137344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.137344 (E_RNA) where: Base-Base interactions energy: -185.003 where: short stacking energy: -97.942 Base-Backbone interact. energy: 1.448 local terms energy: -135.582434 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -268.976870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.976870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.976870 (E_RNA) where: Base-Base interactions energy: -136.131 where: short stacking energy: -88.519 Base-Backbone interact. energy: 0.611 local terms energy: -133.456778 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -12.098 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -182.177554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.177554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.177554 (E_RNA) where: Base-Base interactions energy: -69.140 where: short stacking energy: -43.480 Base-Backbone interact. energy: 0.310 local terms energy: -113.347598 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: 8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -713.923532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.923532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.923532 (E_RNA) where: Base-Base interactions energy: -511.002 where: short stacking energy: -191.456 Base-Backbone interact. energy: -0.577 local terms energy: -202.345118 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -609.377471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.377471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.377471 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -182.484 Base-Backbone interact. energy: 0.973 local terms energy: -202.774254 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -663.897834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.897834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.897834 (E_RNA) where: Base-Base interactions energy: -451.840 where: short stacking energy: -196.633 Base-Backbone interact. energy: 0.247 local terms energy: -212.304591 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -62.280 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -594.454595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454595 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -156.177 Base-Backbone interact. energy: -1.293 local terms energy: -174.514818 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -509.922726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.922726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.922726 (E_RNA) where: Base-Base interactions energy: -340.714 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.167 local terms energy: -169.041449 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -39.193 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -509.979405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.979405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979405 (E_RNA) where: Base-Base interactions energy: -344.186 where: short stacking energy: -143.172 Base-Backbone interact. energy: 0.079 local terms energy: -165.873285 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -467.900417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.900417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.900417 (E_RNA) where: Base-Base interactions energy: -308.502 where: short stacking energy: -138.313 Base-Backbone interact. energy: -1.361 local terms energy: -158.037968 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -311.617539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.617539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.617539 (E_RNA) where: Base-Base interactions energy: -182.214 where: short stacking energy: -92.828 Base-Backbone interact. energy: -0.593 local terms energy: -128.810675 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -230.103446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.103446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.103446 (E_RNA) where: Base-Base interactions energy: -111.438 where: short stacking energy: -63.087 Base-Backbone interact. energy: 0.349 local terms energy: -119.014174 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -4.431 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -174.753617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.753617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.753617 (E_RNA) where: Base-Base interactions energy: -70.232 where: short stacking energy: -60.735 Base-Backbone interact. energy: 0.525 local terms energy: -105.046716 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -708.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.315252 (E_RNA) where: Base-Base interactions energy: -499.334 where: short stacking energy: -209.584 Base-Backbone interact. energy: -0.194 local terms energy: -208.787837 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -691.478292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.478292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.478292 (E_RNA) where: Base-Base interactions energy: -473.079 where: short stacking energy: -201.416 Base-Backbone interact. energy: 0.442 local terms energy: -218.841107 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -600.388490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388490 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -184.355 Base-Backbone interact. energy: -0.206 local terms energy: -192.031179 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -560.062409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062409 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -175.765 Base-Backbone interact. energy: -0.537 local terms energy: -186.219684 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -549.189105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.189105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189105 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.665 local terms energy: -173.501292 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.369 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -509.327761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327761 (E_RNA) where: Base-Base interactions energy: -348.394 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.340 local terms energy: -160.593831 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -35.008 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -432.938347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.938347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.938347 (E_RNA) where: Base-Base interactions energy: -277.380 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.162 local terms energy: -155.396787 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -352.842331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.842331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.842331 (E_RNA) where: Base-Base interactions energy: -212.138 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.518 local terms energy: -140.185981 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -226.151385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.151385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.151385 (E_RNA) where: Base-Base interactions energy: -101.945 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.557 local terms energy: -123.649615 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -184.290145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.290145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.290145 (E_RNA) where: Base-Base interactions energy: -83.413 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.238 local terms energy: -100.639689 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: 1.696 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -718.255985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.255985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.255985 (E_RNA) where: Base-Base interactions energy: -497.141 where: short stacking energy: -205.200 Base-Backbone interact. energy: 0.962 local terms energy: -222.077709 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -696.524623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.524623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.524623 (E_RNA) where: Base-Base interactions energy: -479.966 where: short stacking energy: -204.469 Base-Backbone interact. energy: -0.199 local terms energy: -216.359474 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -600.033849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033849 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -182.857 Base-Backbone interact. energy: -0.091 local terms energy: -182.340700 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -582.687786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.687786 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -180.478 Base-Backbone interact. energy: 0.645 local terms energy: -191.270902 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -514.748458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.748458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.748458 (E_RNA) where: Base-Base interactions energy: -344.035 where: short stacking energy: -150.237 Base-Backbone interact. energy: -2.313 local terms energy: -168.400165 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -508.899291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.899291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.899291 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.511 local terms energy: -172.700306 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -421.382011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.382011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.382011 (E_RNA) where: Base-Base interactions energy: -254.801 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.279 local terms energy: -166.302295 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -309.533444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.533444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.533444 (E_RNA) where: Base-Base interactions energy: -165.984 where: short stacking energy: -88.766 Base-Backbone interact. energy: 0.613 local terms energy: -144.162383 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -178.609645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.609645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.609645 (E_RNA) where: Base-Base interactions energy: -63.949 where: short stacking energy: -61.171 Base-Backbone interact. energy: 0.292 local terms energy: -114.953022 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: 5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -183.861253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.861253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.861253 (E_RNA) where: Base-Base interactions energy: -74.683 where: short stacking energy: -43.363 Base-Backbone interact. energy: 2.766 local terms energy: -111.944646 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.536 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -703.157086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.157086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.157086 (E_RNA) where: Base-Base interactions energy: -486.116 where: short stacking energy: -193.674 Base-Backbone interact. energy: -0.688 local terms energy: -216.352961 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -702.540986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.540986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.540986 (E_RNA) where: Base-Base interactions energy: -490.122 where: short stacking energy: -210.598 Base-Backbone interact. energy: -1.479 local terms energy: -210.940453 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -605.547617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.547617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547617 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -185.001 Base-Backbone interact. energy: -1.449 local terms energy: -193.486138 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -529.964755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.964755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.964755 (E_RNA) where: Base-Base interactions energy: -341.747 where: short stacking energy: -155.629 Base-Backbone interact. energy: -1.233 local terms energy: -186.984844 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -544.304284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.304284 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.895 local terms energy: -178.102821 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -466.886196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.886196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.886196 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.580 local terms energy: -162.256588 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -471.534481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.534481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.534481 (E_RNA) where: Base-Base interactions energy: -319.117 where: short stacking energy: -129.636 Base-Backbone interact. energy: 0.990 local terms energy: -153.407924 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -34.716 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: 369 Temperature: 1.250000 Total energy: -319.988307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.988307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.988307 (E_RNA) where: Base-Base interactions energy: -188.905 where: short stacking energy: -97.143 Base-Backbone interact. energy: -1.901 local terms energy: -129.182776 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -196.162386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.162386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.162386 (E_RNA) where: Base-Base interactions energy: -77.019 where: short stacking energy: -51.279 Base-Backbone interact. energy: -1.303 local terms energy: -117.840290 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -15.471 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -176.236050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.236050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.236050 (E_RNA) where: Base-Base interactions energy: -48.560 where: short stacking energy: -48.560 Base-Backbone interact. energy: -0.394 local terms energy: -127.282253 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -709.594878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.594878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.594878 (E_RNA) where: Base-Base interactions energy: -493.852 where: short stacking energy: -206.421 Base-Backbone interact. energy: -0.260 local terms energy: -215.483378 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -31.677 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -697.241814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.241814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.241814 (E_RNA) where: Base-Base interactions energy: -481.599 where: short stacking energy: -197.296 Base-Backbone interact. energy: -0.241 local terms energy: -215.401794 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -612.363465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.363465 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.994 local terms energy: -202.452839 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -30.819 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -573.425301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425301 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -165.581 Base-Backbone interact. energy: 1.770 local terms energy: -193.789232 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -554.185648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.185648 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.907 local terms energy: -178.485084 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -484.263009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.263009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.263009 (E_RNA) where: Base-Base interactions energy: -303.134 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.291 local terms energy: -180.837544 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -44.245 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -472.124310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.124310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.124310 (E_RNA) where: Base-Base interactions energy: -329.823 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.266 local terms energy: -142.035239 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -305.854611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.854611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.854611 (E_RNA) where: Base-Base interactions energy: -185.873 where: short stacking energy: -84.710 Base-Backbone interact. energy: -1.257 local terms energy: -118.724426 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -188.330640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.330640 (E_RNA) where: Base-Base interactions energy: -58.946 where: short stacking energy: -52.812 Base-Backbone interact. energy: 1.522 local terms energy: -130.906210 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -11.865 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -174.589383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.589383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.589383 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -44.084 Base-Backbone interact. energy: 0.841 local terms energy: -121.132364 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: 5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -722.690050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.690050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.690050 (E_RNA) where: Base-Base interactions energy: -506.836 where: short stacking energy: -210.236 Base-Backbone interact. energy: -0.209 local terms energy: -215.645415 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -713.607889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.607889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.607889 (E_RNA) where: Base-Base interactions energy: -502.269 where: short stacking energy: -209.051 Base-Backbone interact. energy: -0.403 local terms energy: -210.936003 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -600.755830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.755830 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -181.165 Base-Backbone interact. energy: -0.448 local terms energy: -198.999912 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -57.782 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -571.455905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455905 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -161.397 Base-Backbone interact. energy: -2.438 local terms energy: -181.931635 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -546.884602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.884602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.884602 (E_RNA) where: Base-Base interactions energy: -367.423 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.367 local terms energy: -179.094282 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -529.112310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.112310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112310 (E_RNA) where: Base-Base interactions energy: -367.552 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.096 local terms energy: -161.464716 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -474.693336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.693336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.693336 (E_RNA) where: Base-Base interactions energy: -289.625 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.821 local terms energy: -184.246860 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -45.807 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: 371 Temperature: 1.250000 Total energy: -322.055956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.055956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.055956 (E_RNA) where: Base-Base interactions energy: -186.122 where: short stacking energy: -95.425 Base-Backbone interact. energy: -1.081 local terms energy: -134.852721 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -191.731244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.731244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.731244 (E_RNA) where: Base-Base interactions energy: -76.995 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.965 local terms energy: -113.771555 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: 7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -180.975387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.975387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.975387 (E_RNA) where: Base-Base interactions energy: -66.163 where: short stacking energy: -59.756 Base-Backbone interact. energy: -1.051 local terms energy: -113.760727 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -711.407298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.407298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.407298 (E_RNA) where: Base-Base interactions energy: -508.939 where: short stacking energy: -202.490 Base-Backbone interact. energy: -0.334 local terms energy: -202.134739 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -25.771 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: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -700.986323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.986323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.986323 (E_RNA) where: Base-Base interactions energy: -485.468 where: short stacking energy: -199.339 Base-Backbone interact. energy: -0.372 local terms energy: -215.146659 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -65.379 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -605.959444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959444 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -177.135 Base-Backbone interact. energy: -1.026 local terms energy: -185.366476 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -562.411597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411597 (E_RNA) where: Base-Base interactions energy: -396.821 where: short stacking energy: -158.113 Base-Backbone interact. energy: 0.239 local terms energy: -165.830156 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -560.426168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426168 (E_RNA) where: Base-Base interactions energy: -369.064 where: short stacking energy: -169.648 Base-Backbone interact. energy: 0.835 local terms energy: -192.196801 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -548.620399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.620399 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.388 local terms energy: -181.791366 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -53.348 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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -473.633485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.633485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633485 (E_RNA) where: Base-Base interactions energy: -306.505 where: short stacking energy: -137.327 Base-Backbone interact. energy: -1.198 local terms energy: -165.930362 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -333.104241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.104241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.104241 (E_RNA) where: Base-Base interactions energy: -191.914 where: short stacking energy: -92.087 Base-Backbone interact. energy: -1.201 local terms energy: -139.989156 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -24.073 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -201.687096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.687096 (E_RNA) where: Base-Base interactions energy: -77.326 where: short stacking energy: -57.239 Base-Backbone interact. energy: 0.204 local terms energy: -124.564385 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -0.025 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -185.772817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.772817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.772817 (E_RNA) where: Base-Base interactions energy: -78.305 where: short stacking energy: -64.990 Base-Backbone interact. energy: 0.972 local terms energy: -108.439588 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -1.811 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -719.684994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.684994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.684994 (E_RNA) where: Base-Base interactions energy: -510.127 where: short stacking energy: -220.587 Base-Backbone interact. energy: -0.240 local terms energy: -209.318549 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -68.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -716.028227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.028227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.028227 (E_RNA) where: Base-Base interactions energy: -490.608 where: short stacking energy: -195.401 Base-Backbone interact. energy: -0.267 local terms energy: -225.153184 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.308677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308677 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.518 local terms energy: -204.887568 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -560.686400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.686400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686400 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -178.909 Base-Backbone interact. energy: -0.673 local terms energy: -177.738973 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -575.201266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201266 (E_RNA) where: Base-Base interactions energy: -379.324 where: short stacking energy: -178.447 Base-Backbone interact. energy: -1.859 local terms energy: -194.018665 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -51.632 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -568.034277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034277 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -150.092 Base-Backbone interact. energy: -1.832 local terms energy: -173.738243 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -42.109 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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -488.329644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.329644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329644 (E_RNA) where: Base-Base interactions energy: -329.809 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.252 local terms energy: -158.269129 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -294.085290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.085290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.085290 (E_RNA) where: Base-Base interactions energy: -155.476 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.274 local terms energy: -138.335598 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -178.241834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.241834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.241834 (E_RNA) where: Base-Base interactions energy: -70.754 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.778 local terms energy: -106.710460 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: 14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -211.303360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.303360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.303360 (E_RNA) where: Base-Base interactions energy: -91.588 where: short stacking energy: -49.631 Base-Backbone interact. energy: 0.129 local terms energy: -119.843673 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: 1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -719.216667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.216667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.216667 (E_RNA) where: Base-Base interactions energy: -503.801 where: short stacking energy: -214.314 Base-Backbone interact. energy: -0.634 local terms energy: -214.781394 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -691.510283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.510283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.510283 (E_RNA) where: Base-Base interactions energy: -481.933 where: short stacking energy: -200.201 Base-Backbone interact. energy: -0.732 local terms energy: -208.845652 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -59.927 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -578.123658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123658 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -165.738 Base-Backbone interact. energy: -3.225 local terms energy: -166.612294 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -593.031671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031671 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -160.562 Base-Backbone interact. energy: -1.384 local terms energy: -190.258201 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -572.049818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049818 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.522 local terms energy: -175.118708 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -46.549 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: 374 Temperature: 1.150000 Total energy: -560.826115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.826115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826115 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -161.799 Base-Backbone interact. energy: 0.166 local terms energy: -188.813303 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -489.987583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.987583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.987583 (E_RNA) where: Base-Base interactions energy: -314.488 where: short stacking energy: -144.298 Base-Backbone interact. energy: 1.323 local terms energy: -176.822664 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -298.094955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.094955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.094955 (E_RNA) where: Base-Base interactions energy: -174.470 where: short stacking energy: -69.288 Base-Backbone interact. energy: -0.468 local terms energy: -123.156725 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -11.108 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -228.681854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.681854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.681854 (E_RNA) where: Base-Base interactions energy: -101.567 where: short stacking energy: -66.238 Base-Backbone interact. energy: -0.487 local terms energy: -126.628267 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -168.863732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.863732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.863732 (E_RNA) where: Base-Base interactions energy: -49.107 where: short stacking energy: -40.719 Base-Backbone interact. energy: -1.161 local terms energy: -118.595765 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -722.842973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.842973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.842973 (E_RNA) where: Base-Base interactions energy: -502.160 where: short stacking energy: -209.294 Base-Backbone interact. energy: 2.709 local terms energy: -223.391137 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -64.714 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: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -704.876742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.876742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.876742 (E_RNA) where: Base-Base interactions energy: -490.597 where: short stacking energy: -205.853 Base-Backbone interact. energy: -0.124 local terms energy: -214.156344 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -66.790 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -577.780558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.780558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780558 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -162.841 Base-Backbone interact. energy: -1.297 local terms energy: -187.317374 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -614.914012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.914012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914012 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -174.332 Base-Backbone interact. energy: -2.110 local terms energy: -201.616238 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -548.880956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.880956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880956 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -154.244 Base-Backbone interact. energy: 0.221 local terms energy: -180.236454 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -521.852095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.852095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.852095 (E_RNA) where: Base-Base interactions energy: -336.366 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.312 local terms energy: -185.174257 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -462.112793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.112793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.112793 (E_RNA) where: Base-Base interactions energy: -305.421 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.404 local terms energy: -156.288116 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -33.206 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -377.392501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.392501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.392501 (E_RNA) where: Base-Base interactions energy: -243.354 where: short stacking energy: -105.038 Base-Backbone interact. energy: -1.330 local terms energy: -132.708166 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -11.738 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -224.340131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.340131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.340131 (E_RNA) where: Base-Base interactions energy: -106.703 where: short stacking energy: -68.428 Base-Backbone interact. energy: 2.023 local terms energy: -119.659286 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -193.132426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.132426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.132426 (E_RNA) where: Base-Base interactions energy: -75.324 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.692 local terms energy: -117.116351 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -715.585827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.585827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.585827 (E_RNA) where: Base-Base interactions energy: -495.822 where: short stacking energy: -206.353 Base-Backbone interact. energy: -1.920 local terms energy: -217.843761 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -69.403 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -698.900738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.900738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.900738 (E_RNA) where: Base-Base interactions energy: -493.749 where: short stacking energy: -208.681 Base-Backbone interact. energy: 2.299 local terms energy: -207.451254 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -608.321354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321354 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -183.199 Base-Backbone interact. energy: 0.194 local terms energy: -197.921231 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -572.911033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911033 (E_RNA) where: Base-Base interactions energy: -387.484 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.361 local terms energy: -185.066685 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -47.362 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -514.381752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.381752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.381752 (E_RNA) where: Base-Base interactions energy: -352.835 where: short stacking energy: -137.950 Base-Backbone interact. energy: -0.340 local terms energy: -161.207186 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -32.598 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -490.991932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.991932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.991932 (E_RNA) where: Base-Base interactions energy: -313.154 where: short stacking energy: -151.822 Base-Backbone interact. energy: -1.073 local terms energy: -176.764639 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -464.530375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.530375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.530375 (E_RNA) where: Base-Base interactions energy: -307.132 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.898 local terms energy: -156.500960 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -353.999886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.999886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.999886 (E_RNA) where: Base-Base interactions energy: -215.240 where: short stacking energy: -100.186 Base-Backbone interact. energy: 0.182 local terms energy: -138.942069 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -16.253 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: 376 Temperature: 1.300000 Total energy: -209.399692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.399692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.399692 (E_RNA) where: Base-Base interactions energy: -93.808 where: short stacking energy: -60.211 Base-Backbone interact. energy: -2.231 local terms energy: -113.361645 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: 4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -197.699353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.699353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.699353 (E_RNA) where: Base-Base interactions energy: -81.886 where: short stacking energy: -53.102 Base-Backbone interact. energy: 0.433 local terms energy: -116.246657 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -716.493458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.493458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.493458 (E_RNA) where: Base-Base interactions energy: -503.982 where: short stacking energy: -207.352 Base-Backbone interact. energy: 0.139 local terms energy: -212.649863 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -711.295569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.295569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.295569 (E_RNA) where: Base-Base interactions energy: -499.414 where: short stacking energy: -207.681 Base-Backbone interact. energy: -0.380 local terms energy: -211.501749 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -65.622 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -594.421528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.421528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421528 (E_RNA) where: Base-Base interactions energy: -405.939 where: short stacking energy: -182.247 Base-Backbone interact. energy: -0.831 local terms energy: -187.652417 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -580.129472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.129472 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -173.592 Base-Backbone interact. energy: -1.285 local terms energy: -179.620209 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -528.649849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.649849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649849 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.396 local terms energy: -168.156496 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -39.825 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -461.301223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.301223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301223 (E_RNA) where: Base-Base interactions energy: -304.721 where: short stacking energy: -130.757 Base-Backbone interact. energy: 3.718 local terms energy: -160.298143 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -480.401817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.401817 (E_RNA) where: Base-Base interactions energy: -322.604 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.837 local terms energy: -156.961743 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -353.801112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.801112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.801112 (E_RNA) where: Base-Base interactions energy: -216.461 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.793 local terms energy: -136.547762 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -192.905969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.905969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.905969 (E_RNA) where: Base-Base interactions energy: -93.937 where: short stacking energy: -67.543 Base-Backbone interact. energy: -0.518 local terms energy: -98.451158 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -182.151776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.151776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.151776 (E_RNA) where: Base-Base interactions energy: -73.277 where: short stacking energy: -50.351 Base-Backbone interact. energy: -0.834 local terms energy: -108.040615 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -718.463368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.463368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.463368 (E_RNA) where: Base-Base interactions energy: -505.059 where: short stacking energy: -201.522 Base-Backbone interact. energy: -0.234 local terms energy: -213.169847 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -707.592726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.592726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.592726 (E_RNA) where: Base-Base interactions energy: -499.208 where: short stacking energy: -210.353 Base-Backbone interact. energy: -0.093 local terms energy: -208.291520 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -626.533223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.533223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.533223 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -185.579 Base-Backbone interact. energy: -0.777 local terms energy: -215.656327 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -57.877 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -572.620103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.620103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620103 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -178.106 Base-Backbone interact. energy: -1.968 local terms energy: -177.825479 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -530.449829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.449829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449829 (E_RNA) where: Base-Base interactions energy: -342.966 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.858 local terms energy: -186.625629 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -471.247441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.247441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.247441 (E_RNA) where: Base-Base interactions energy: -320.133 where: short stacking energy: -136.562 Base-Backbone interact. energy: -1.341 local terms energy: -149.772553 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -32.716 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -469.471791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.471791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.471791 (E_RNA) where: Base-Base interactions energy: -303.851 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.477 local terms energy: -165.144368 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -402.600038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.600038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.600038 (E_RNA) where: Base-Base interactions energy: -254.647 where: short stacking energy: -113.307 Base-Backbone interact. energy: 0.035 local terms energy: -147.988350 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -26.571 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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -195.797351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.797351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.797351 (E_RNA) where: Base-Base interactions energy: -94.215 where: short stacking energy: -64.601 Base-Backbone interact. energy: 3.618 local terms energy: -105.200298 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -189.927922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927922 (E_RNA) where: Base-Base interactions energy: -64.111 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.898 local terms energy: -124.919257 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -722.280258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.280258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.280258 (E_RNA) where: Base-Base interactions energy: -501.059 where: short stacking energy: -203.044 Base-Backbone interact. energy: -0.503 local terms energy: -220.717490 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -707.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.479321 (E_RNA) where: Base-Base interactions energy: -486.694 where: short stacking energy: -207.603 Base-Backbone interact. energy: -1.044 local terms energy: -219.741002 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -641.527494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.527494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.527494 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -202.024 Base-Backbone interact. energy: -0.147 local terms energy: -206.194851 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -564.957883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.957883 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -158.379 Base-Backbone interact. energy: -1.869 local terms energy: -179.738967 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -507.579271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.579271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.579271 (E_RNA) where: Base-Base interactions energy: -351.035 where: short stacking energy: -144.521 Base-Backbone interact. energy: 1.176 local terms energy: -157.719859 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -461.703790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.703790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.703790 (E_RNA) where: Base-Base interactions energy: -301.761 where: short stacking energy: -132.400 Base-Backbone interact. energy: -1.975 local terms energy: -157.968453 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -481.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.359011 (E_RNA) where: Base-Base interactions energy: -310.991 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.263 local terms energy: -170.105558 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -418.198647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.198647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.198647 (E_RNA) where: Base-Base interactions energy: -276.333 where: short stacking energy: -122.610 Base-Backbone interact. energy: -0.706 local terms energy: -141.158943 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -192.026589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.026589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.026589 (E_RNA) where: Base-Base interactions energy: -73.574 where: short stacking energy: -69.063 Base-Backbone interact. energy: 0.503 local terms energy: -118.955084 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -206.672288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.672288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.672288 (E_RNA) where: Base-Base interactions energy: -92.417 where: short stacking energy: -48.966 Base-Backbone interact. energy: -0.866 local terms energy: -113.388409 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: 4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -722.565464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.565464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.565464 (E_RNA) where: Base-Base interactions energy: -497.809 where: short stacking energy: -199.021 Base-Backbone interact. energy: 0.920 local terms energy: -225.676766 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -709.317382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.317382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.317382 (E_RNA) where: Base-Base interactions energy: -503.310 where: short stacking energy: -202.262 Base-Backbone interact. energy: -1.037 local terms energy: -204.970477 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -626.921270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.921270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.921270 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -173.159 Base-Backbone interact. energy: -1.651 local terms energy: -218.614702 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -59.272 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -559.702596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702596 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -165.675 Base-Backbone interact. energy: -1.023 local terms energy: -163.067995 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -32.091 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -506.274461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.274461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.274461 (E_RNA) where: Base-Base interactions energy: -339.427 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.959 local terms energy: -165.888952 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.581 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -496.528687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528687 (E_RNA) where: Base-Base interactions energy: -347.675 where: short stacking energy: -133.369 Base-Backbone interact. energy: 8.620 local terms energy: -157.474585 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -425.335281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.335281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.335281 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -124.325 Base-Backbone interact. energy: -0.053 local terms energy: -161.196023 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -459.296220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.296220 (E_RNA) where: Base-Base interactions energy: -289.178 where: short stacking energy: -131.303 Base-Backbone interact. energy: -0.555 local terms energy: -169.563274 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -199.063418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.063418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.063418 (E_RNA) where: Base-Base interactions energy: -100.773 where: short stacking energy: -59.443 Base-Backbone interact. energy: -0.566 local terms energy: -97.724056 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: 6.070 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -172.521656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.521656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.521656 (E_RNA) where: Base-Base interactions energy: -53.754 where: short stacking energy: -48.617 Base-Backbone interact. energy: 1.649 local terms energy: -120.416430 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -0.622 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -720.945972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.945972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.945972 (E_RNA) where: Base-Base interactions energy: -495.479 where: short stacking energy: -207.103 Base-Backbone interact. energy: -0.893 local terms energy: -224.573811 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -699.091510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.091510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.091510 (E_RNA) where: Base-Base interactions energy: -494.115 where: short stacking energy: -207.385 Base-Backbone interact. energy: -0.197 local terms energy: -204.779751 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -64.450 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -636.984043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.984043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.984043 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -203.095 Base-Backbone interact. energy: -0.257 local terms energy: -214.401688 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -29.809 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -556.395789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.395789 (E_RNA) where: Base-Base interactions energy: -384.418 where: short stacking energy: -158.733 Base-Backbone interact. energy: 0.059 local terms energy: -172.037319 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -513.158840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.158840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158840 (E_RNA) where: Base-Base interactions energy: -337.373 where: short stacking energy: -154.601 Base-Backbone interact. energy: -2.014 local terms energy: -173.771513 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -490.551173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.551173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.551173 (E_RNA) where: Base-Base interactions energy: -328.315 where: short stacking energy: -132.748 Base-Backbone interact. energy: 0.477 local terms energy: -162.712764 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -33.543 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -433.967353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.967353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.967353 (E_RNA) where: Base-Base interactions energy: -290.763 where: short stacking energy: -118.129 Base-Backbone interact. energy: 0.787 local terms energy: -143.991540 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -390.443664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.443664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.443664 (E_RNA) where: Base-Base interactions energy: -242.368 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.733 local terms energy: -147.342776 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -182.229924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.229924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.229924 (E_RNA) where: Base-Base interactions energy: -63.923 where: short stacking energy: -56.583 Base-Backbone interact. energy: 0.335 local terms energy: -118.641828 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: 2.438 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -194.049444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.049444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.049444 (E_RNA) where: Base-Base interactions energy: -80.450 where: short stacking energy: -80.450 Base-Backbone interact. energy: -1.812 local terms energy: -111.787370 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -730.051087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.051087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.051087 (E_RNA) where: Base-Base interactions energy: -509.102 where: short stacking energy: -209.799 Base-Backbone interact. energy: -0.172 local terms energy: -220.777032 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -34.312 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -705.696560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.696560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.696560 (E_RNA) where: Base-Base interactions energy: -485.742 where: short stacking energy: -198.448 Base-Backbone interact. energy: -0.710 local terms energy: -219.244205 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.333503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333503 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -184.219 Base-Backbone interact. energy: 3.451 local terms energy: -180.204463 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -623.542650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.542650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.542650 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -193.203 Base-Backbone interact. energy: -1.298 local terms energy: -205.688967 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -32.270 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -493.542458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.542458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.542458 (E_RNA) where: Base-Base interactions energy: -327.727 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.435 local terms energy: -165.380575 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -35.119 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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -501.189529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.189529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.189529 (E_RNA) where: Base-Base interactions energy: -326.604 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.493 local terms energy: -174.092054 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -16.109 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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -449.141908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.141908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.141908 (E_RNA) where: Base-Base interactions energy: -295.575 where: short stacking energy: -124.768 Base-Backbone interact. energy: -1.311 local terms energy: -152.256637 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -426.905783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.905783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.905783 (E_RNA) where: Base-Base interactions energy: -283.662 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.453 local terms energy: -142.791636 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -28.892 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -195.924882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.924882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.924882 (E_RNA) where: Base-Base interactions energy: -79.511 where: short stacking energy: -58.299 Base-Backbone interact. energy: 0.096 local terms energy: -116.510108 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: 0.863 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: 382 Temperature: 1.350000 Total energy: -165.246430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.246430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.246430 (E_RNA) where: Base-Base interactions energy: -43.791 where: short stacking energy: -37.057 Base-Backbone interact. energy: 0.102 local terms energy: -121.556679 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -714.472280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.472280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.472280 (E_RNA) where: Base-Base interactions energy: -508.104 where: short stacking energy: -207.100 Base-Backbone interact. energy: -0.238 local terms energy: -206.130308 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -66.563 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: 383 Temperature: 0.950000 Total energy: -701.960772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.960772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.960772 (E_RNA) where: Base-Base interactions energy: -476.391 where: short stacking energy: -194.986 Base-Backbone interact. energy: -0.240 local terms energy: -225.329254 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -590.293561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.293561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293561 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -162.729 Base-Backbone interact. energy: 1.133 local terms energy: -182.268136 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -40.231 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -626.424509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.424509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.424509 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -180.720 Base-Backbone interact. energy: 1.714 local terms energy: -200.348214 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -55.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -504.968945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.968945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.968945 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.138 local terms energy: -163.593509 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -498.070768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070768 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -150.841 Base-Backbone interact. energy: -1.111 local terms energy: -166.464275 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -37.270 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -479.169177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.169177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169177 (E_RNA) where: Base-Base interactions energy: -302.934 where: short stacking energy: -134.492 Base-Backbone interact. energy: -2.471 local terms energy: -173.764503 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -28.438 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -427.064409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.064409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.064409 (E_RNA) where: Base-Base interactions energy: -272.358 where: short stacking energy: -105.946 Base-Backbone interact. energy: 0.110 local terms energy: -154.816466 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -206.530772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.530772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.530772 (E_RNA) where: Base-Base interactions energy: -78.385 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.807 local terms energy: -127.339402 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -185.789142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.789142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.789142 (E_RNA) where: Base-Base interactions energy: -71.245 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.315 local terms energy: -114.228881 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -707.612280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.612280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.612280 (E_RNA) where: Base-Base interactions energy: -490.220 where: short stacking energy: -200.071 Base-Backbone interact. energy: -0.797 local terms energy: -216.595650 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -694.537043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.537043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.537043 (E_RNA) where: Base-Base interactions energy: -483.888 where: short stacking energy: -191.288 Base-Backbone interact. energy: 0.196 local terms energy: -210.844837 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -60.974 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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -632.381796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.381796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.381796 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -183.685 Base-Backbone interact. energy: -0.063 local terms energy: -202.765738 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -59.885 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.971925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.971925 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -169.987 Base-Backbone interact. energy: 0.990 local terms energy: -185.304931 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -552.102088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.102088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102088 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -179.276 Base-Backbone interact. energy: 1.472 local terms energy: -186.092309 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.818 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -504.389634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389634 (E_RNA) where: Base-Base interactions energy: -349.689 where: short stacking energy: -145.762 Base-Backbone interact. energy: 0.845 local terms energy: -155.546028 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -451.583543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.583543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.583543 (E_RNA) where: Base-Base interactions energy: -286.177 where: short stacking energy: -145.073 Base-Backbone interact. energy: -1.454 local terms energy: -163.952400 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -437.377525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.377525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.377525 (E_RNA) where: Base-Base interactions energy: -289.290 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.765 local terms energy: -147.322395 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -238.434599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.434599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.434599 (E_RNA) where: Base-Base interactions energy: -92.123 where: short stacking energy: -64.219 Base-Backbone interact. energy: 0.182 local terms energy: -146.493744 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -13.027 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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -217.771281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.771281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.771281 (E_RNA) where: Base-Base interactions energy: -100.563 where: short stacking energy: -56.436 Base-Backbone interact. energy: 1.659 local terms energy: -118.867038 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -719.687182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.687182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.687182 (E_RNA) where: Base-Base interactions energy: -505.551 where: short stacking energy: -207.623 Base-Backbone interact. energy: -0.123 local terms energy: -214.013014 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -700.644875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.644875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.644875 (E_RNA) where: Base-Base interactions energy: -491.694 where: short stacking energy: -206.659 Base-Backbone interact. energy: -0.305 local terms energy: -208.646335 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -630.521680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.521680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.521680 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -202.967 Base-Backbone interact. energy: -0.043 local terms energy: -210.610901 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -557.527383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527383 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -163.000 Base-Backbone interact. energy: -2.233 local terms energy: -181.959704 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -46.387 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: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -529.267107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.267107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267107 (E_RNA) where: Base-Base interactions energy: -347.284 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.820 local terms energy: -181.163032 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -46.734 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -516.632479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632479 (E_RNA) where: Base-Base interactions energy: -335.260 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.611 local terms energy: -180.761422 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -434.764234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.764234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.764234 (E_RNA) where: Base-Base interactions energy: -279.885 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.620 local terms energy: -154.258540 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -453.441914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.441914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.441914 (E_RNA) where: Base-Base interactions energy: -296.413 where: short stacking energy: -137.286 Base-Backbone interact. energy: 0.682 local terms energy: -157.710500 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -182.301569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.301569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.301569 (E_RNA) where: Base-Base interactions energy: -69.560 where: short stacking energy: -49.357 Base-Backbone interact. energy: -0.759 local terms energy: -111.982536 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: 2.409 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -227.351838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.351838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.351838 (E_RNA) where: Base-Base interactions energy: -105.653 where: short stacking energy: -55.773 Base-Backbone interact. energy: 0.075 local terms energy: -121.773518 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: 3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -710.921875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.921875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.921875 (E_RNA) where: Base-Base interactions energy: -492.590 where: short stacking energy: -208.156 Base-Backbone interact. energy: -0.008 local terms energy: -218.323869 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -716.683362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.683362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.683362 (E_RNA) where: Base-Base interactions energy: -496.157 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.150 local terms energy: -220.377092 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -66.720 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -637.296133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.296133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.296133 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -193.884 Base-Backbone interact. energy: 1.026 local terms energy: -209.101434 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -551.767377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767377 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.681 local terms energy: -178.631838 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -525.628026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.628026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.628026 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -151.371 Base-Backbone interact. energy: -1.079 local terms energy: -157.382131 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -32.594 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: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -514.189336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.189336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.189336 (E_RNA) where: Base-Base interactions energy: -341.474 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.456 local terms energy: -172.259573 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -424.178361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.178361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.178361 (E_RNA) where: Base-Base interactions energy: -276.735 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.143 local terms energy: -147.300680 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -31.006 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -451.516772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.516772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.516772 (E_RNA) where: Base-Base interactions energy: -287.491 where: short stacking energy: -122.580 Base-Backbone interact. energy: -0.794 local terms energy: -163.231513 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -235.698926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.698926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.698926 (E_RNA) where: Base-Base interactions energy: -119.627 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.287 local terms energy: -115.785206 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -4.691 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: 386 Temperature: 1.350000 Total energy: -162.334813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.334813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.334813 (E_RNA) where: Base-Base interactions energy: -57.776 where: short stacking energy: -48.691 Base-Backbone interact. energy: 1.166 local terms energy: -105.725099 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -700.801687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.801687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.801687 (E_RNA) where: Base-Base interactions energy: -483.196 where: short stacking energy: -204.361 Base-Backbone interact. energy: -0.070 local terms energy: -217.535742 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -63.767 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -719.141681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.141681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.141681 (E_RNA) where: Base-Base interactions energy: -504.494 where: short stacking energy: -204.253 Base-Backbone interact. energy: -0.647 local terms energy: -213.999703 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -66.294 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -620.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.125039 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.594 local terms energy: -182.729254 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -564.259607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259607 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -165.945 Base-Backbone interact. energy: 3.850 local terms energy: -183.561100 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -501.831282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.831282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.831282 (E_RNA) where: Base-Base interactions energy: -341.786 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.886 local terms energy: -159.159386 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -493.107413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.107413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.107413 (E_RNA) where: Base-Base interactions energy: -315.745 where: short stacking energy: -153.454 Base-Backbone interact. energy: 0.830 local terms energy: -178.192335 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -36.915 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -426.257645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.257645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257645 (E_RNA) where: Base-Base interactions energy: -276.919 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.620 local terms energy: -148.718573 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -468.271285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.271285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.271285 (E_RNA) where: Base-Base interactions energy: -309.564 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.293 local terms energy: -158.413696 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -42.264 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -244.656800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.656800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.656800 (E_RNA) where: Base-Base interactions energy: -114.039 where: short stacking energy: -79.594 Base-Backbone interact. energy: -0.254 local terms energy: -130.363817 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -13.296 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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -187.052307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.052307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.052307 (E_RNA) where: Base-Base interactions energy: -64.345 where: short stacking energy: -64.109 Base-Backbone interact. energy: -1.062 local terms energy: -121.645031 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -3.653 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -729.380502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.380502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.380502 (E_RNA) where: Base-Base interactions energy: -514.451 where: short stacking energy: -217.922 Base-Backbone interact. energy: -0.413 local terms energy: -214.516621 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -65.489 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -688.756625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.756625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.756625 (E_RNA) where: Base-Base interactions energy: -472.565 where: short stacking energy: -196.224 Base-Backbone interact. energy: -0.539 local terms energy: -215.652201 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -627.882519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.882519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.882519 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -199.988 Base-Backbone interact. energy: -2.435 local terms energy: -200.481365 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -56.866 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -562.885218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885218 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.597 local terms energy: -177.594432 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -37.877 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: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -497.751505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.751505 (E_RNA) where: Base-Base interactions energy: -344.675 where: short stacking energy: -137.517 Base-Backbone interact. energy: -1.525 local terms energy: -151.551636 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -35.724 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -474.326669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326669 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -139.103 Base-Backbone interact. energy: -1.392 local terms energy: -154.092718 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -446.802167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.802167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.802167 (E_RNA) where: Base-Base interactions energy: -288.582 where: short stacking energy: -127.488 Base-Backbone interact. energy: -0.879 local terms energy: -157.341155 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -33.396 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -467.672378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.672378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.672378 (E_RNA) where: Base-Base interactions energy: -313.585 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.417 local terms energy: -153.670301 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -277.545307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.545307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.545307 (E_RNA) where: Base-Base interactions energy: -138.876 where: short stacking energy: -77.046 Base-Backbone interact. energy: 0.014 local terms energy: -138.683303 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -206.160102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.160102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.160102 (E_RNA) where: Base-Base interactions energy: -80.518 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.856 local terms energy: -124.786226 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -14.340 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -708.325386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.325386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.325386 (E_RNA) where: Base-Base interactions energy: -500.732 where: short stacking energy: -206.427 Base-Backbone interact. energy: -1.019 local terms energy: -206.574541 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -22.613 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -696.142415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.142415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.142415 (E_RNA) where: Base-Base interactions energy: -484.829 where: short stacking energy: -195.132 Base-Backbone interact. energy: -1.173 local terms energy: -210.141343 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -640.620203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.620203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.620203 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -194.337 Base-Backbone interact. energy: 0.306 local terms energy: -213.882099 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -512.902712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.902712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902712 (E_RNA) where: Base-Base interactions energy: -331.505 where: short stacking energy: -152.856 Base-Backbone interact. energy: 1.289 local terms energy: -182.686592 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -36.365 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -558.493713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493713 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.798 local terms energy: -186.117316 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -475.556273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.556273 (E_RNA) where: Base-Base interactions energy: -308.635 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.275 local terms energy: -166.646268 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -476.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.811240 (E_RNA) where: Base-Base interactions energy: -317.057 where: short stacking energy: -142.661 Base-Backbone interact. energy: 1.046 local terms energy: -160.800149 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -432.600466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.600466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.600466 (E_RNA) where: Base-Base interactions energy: -277.241 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.404 local terms energy: -154.955177 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -256.387913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.387913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.387913 (E_RNA) where: Base-Base interactions energy: -124.054 where: short stacking energy: -72.647 Base-Backbone interact. energy: 7.336 local terms energy: -139.670462 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -9.317 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -171.869876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.869876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.869876 (E_RNA) where: Base-Base interactions energy: -48.401 where: short stacking energy: -46.803 Base-Backbone interact. energy: 0.567 local terms energy: -124.036175 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: 5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -708.741306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.741306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.741306 (E_RNA) where: Base-Base interactions energy: -500.865 where: short stacking energy: -202.695 Base-Backbone interact. energy: -1.309 local terms energy: -206.567708 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -58.746 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -688.910165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.910165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.910165 (E_RNA) where: Base-Base interactions energy: -470.902 where: short stacking energy: -197.141 Base-Backbone interact. energy: -0.150 local terms energy: -217.857571 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -609.295478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295478 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -184.184 Base-Backbone interact. energy: 0.921 local terms energy: -195.692108 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -56.892 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -515.447001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.447001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.447001 (E_RNA) where: Base-Base interactions energy: -338.441 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.353 local terms energy: -176.653115 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -541.346186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.346186 (E_RNA) where: Base-Base interactions energy: -363.800 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.680 local terms energy: -176.865877 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -36.389 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -465.036024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.036024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.036024 (E_RNA) where: Base-Base interactions energy: -291.535 where: short stacking energy: -130.351 Base-Backbone interact. energy: -1.381 local terms energy: -172.120029 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -453.293615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.293615 (E_RNA) where: Base-Base interactions energy: -300.576 where: short stacking energy: -146.184 Base-Backbone interact. energy: 0.039 local terms energy: -152.757181 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -403.896728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.896728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.896728 (E_RNA) where: Base-Base interactions energy: -239.936 where: short stacking energy: -109.445 Base-Backbone interact. energy: -0.291 local terms energy: -163.669048 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -263.649281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.649281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.649281 (E_RNA) where: Base-Base interactions energy: -133.405 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.774 local terms energy: -129.469966 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -199.880331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.880331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.880331 (E_RNA) where: Base-Base interactions energy: -78.833 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.546 local terms energy: -120.500847 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: 1.076 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -728.894878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.894878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.894878 (E_RNA) where: Base-Base interactions energy: -508.739 where: short stacking energy: -216.925 Base-Backbone interact. energy: -0.146 local terms energy: -220.009995 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -684.400389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.400389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.400389 (E_RNA) where: Base-Base interactions energy: -478.937 where: short stacking energy: -204.230 Base-Backbone interact. energy: -0.086 local terms energy: -205.377230 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -618.010822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.010822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.010822 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -190.988 Base-Backbone interact. energy: -0.103 local terms energy: -206.503413 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -552.196649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196649 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.198 local terms energy: -176.882205 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -39.646 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -506.770366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.770366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770366 (E_RNA) where: Base-Base interactions energy: -337.988 where: short stacking energy: -138.579 Base-Backbone interact. energy: 1.348 local terms energy: -170.130669 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.938 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -483.180189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.180189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.180189 (E_RNA) where: Base-Base interactions energy: -311.962 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.587 local terms energy: -170.630556 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -479.718626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.718626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.718626 (E_RNA) where: Base-Base interactions energy: -307.973 where: short stacking energy: -133.163 Base-Backbone interact. energy: -1.293 local terms energy: -170.453192 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -406.814297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.814297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.814297 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -108.680 Base-Backbone interact. energy: -1.774 local terms energy: -160.174421 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -295.698779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.698779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.698779 (E_RNA) where: Base-Base interactions energy: -181.826 where: short stacking energy: -79.341 Base-Backbone interact. energy: -0.798 local terms energy: -113.074479 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -174.003404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.003404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.003404 (E_RNA) where: Base-Base interactions energy: -69.857 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.885 local terms energy: -103.261437 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: 5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -715.768190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.768190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.768190 (E_RNA) where: Base-Base interactions energy: -503.803 where: short stacking energy: -209.697 Base-Backbone interact. energy: -0.174 local terms energy: -211.792095 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -63.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -687.771867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.771867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.771867 (E_RNA) where: Base-Base interactions energy: -475.569 where: short stacking energy: -202.917 Base-Backbone interact. energy: -0.320 local terms energy: -211.883007 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -637.085702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.085702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.085702 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -204.199 Base-Backbone interact. energy: -0.274 local terms energy: -202.420748 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -67.901 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -562.457514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.457514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457514 (E_RNA) where: Base-Base interactions energy: -392.069 where: short stacking energy: -173.220 Base-Backbone interact. energy: 0.806 local terms energy: -171.194679 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -517.088776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088776 (E_RNA) where: Base-Base interactions energy: -334.702 where: short stacking energy: -157.125 Base-Backbone interact. energy: -1.325 local terms energy: -181.061646 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -46.191 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: 392 Temperature: 1.150000 Total energy: -483.251157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.251157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251157 (E_RNA) where: Base-Base interactions energy: -305.618 where: short stacking energy: -142.586 Base-Backbone interact. energy: -1.037 local terms energy: -176.595858 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -452.398998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.398998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.398998 (E_RNA) where: Base-Base interactions energy: -292.075 where: short stacking energy: -132.698 Base-Backbone interact. energy: -1.512 local terms energy: -158.811550 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -434.869139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.869139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.869139 (E_RNA) where: Base-Base interactions energy: -286.307 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.636 local terms energy: -147.926093 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -23.555 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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -289.318898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.318898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.318898 (E_RNA) where: Base-Base interactions energy: -153.199 where: short stacking energy: -89.860 Base-Backbone interact. energy: -1.679 local terms energy: -134.440465 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -17.215 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -176.715104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.715104 (E_RNA) where: Base-Base interactions energy: -77.709 where: short stacking energy: -61.297 Base-Backbone interact. energy: 0.309 local terms energy: -99.314128 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: 5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -726.232647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.232647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.232647 (E_RNA) where: Base-Base interactions energy: -507.690 where: short stacking energy: -204.843 Base-Backbone interact. energy: -0.518 local terms energy: -218.025076 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -684.164216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.164216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.164216 (E_RNA) where: Base-Base interactions energy: -451.580 where: short stacking energy: -183.290 Base-Backbone interact. energy: -1.234 local terms energy: -231.350317 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -31.950 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -628.013594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.013594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.013594 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -199.886 Base-Backbone interact. energy: -1.415 local terms energy: -202.938266 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -557.542137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.542137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.542137 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -166.138 Base-Backbone interact. energy: -1.552 local terms energy: -179.775833 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -560.256604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256604 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -160.069 Base-Backbone interact. energy: -1.391 local terms energy: -181.314658 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.521 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -477.351467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.351467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.351467 (E_RNA) where: Base-Base interactions energy: -300.310 where: short stacking energy: -139.996 Base-Backbone interact. energy: -1.585 local terms energy: -175.456805 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -461.623547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.623547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.623547 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -132.492 Base-Backbone interact. energy: -1.957 local terms energy: -150.545950 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -444.838667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.838667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.838667 (E_RNA) where: Base-Base interactions energy: -288.072 where: short stacking energy: -131.539 Base-Backbone interact. energy: -1.456 local terms energy: -155.311330 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -21.787 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -286.707600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.707600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.707600 (E_RNA) where: Base-Base interactions energy: -140.992 where: short stacking energy: -84.895 Base-Backbone interact. energy: -0.490 local terms energy: -145.225585 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -171.269974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.269974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.269974 (E_RNA) where: Base-Base interactions energy: -53.457 where: short stacking energy: -39.500 Base-Backbone interact. energy: 0.493 local terms energy: -118.306109 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -730.977875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.977875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.977875 (E_RNA) where: Base-Base interactions energy: -515.891 where: short stacking energy: -211.415 Base-Backbone interact. energy: -0.066 local terms energy: -215.020050 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -680.862419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.862419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.862419 (E_RNA) where: Base-Base interactions energy: -458.058 where: short stacking energy: -200.672 Base-Backbone interact. energy: -0.011 local terms energy: -222.792680 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -581.641068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641068 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -171.292 Base-Backbone interact. energy: 0.606 local terms energy: -200.646836 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -48.892 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -615.100601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.100601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.100601 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -186.269 Base-Backbone interact. energy: -0.090 local terms energy: -199.067539 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -29.305 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -559.231203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.231203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.231203 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -167.266 Base-Backbone interact. energy: 0.017 local terms energy: -189.167978 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -53.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -466.391398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.391398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.391398 (E_RNA) where: Base-Base interactions energy: -308.398 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.836 local terms energy: -157.157151 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -499.440756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.440756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440756 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.431 local terms energy: -169.293437 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -447.218841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.218841 (E_RNA) where: Base-Base interactions energy: -288.788 where: short stacking energy: -120.809 Base-Backbone interact. energy: 0.955 local terms energy: -159.386626 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -29.082 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -270.167448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.167448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.167448 (E_RNA) where: Base-Base interactions energy: -154.659 where: short stacking energy: -93.593 Base-Backbone interact. energy: -1.253 local terms energy: -114.254548 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -171.751198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.751198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.751198 (E_RNA) where: Base-Base interactions energy: -77.044 where: short stacking energy: -58.842 Base-Backbone interact. energy: 4.989 local terms energy: -99.696573 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -730.399801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.399801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.399801 (E_RNA) where: Base-Base interactions energy: -506.830 where: short stacking energy: -209.955 Base-Backbone interact. energy: -0.434 local terms energy: -223.136414 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -63.510 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -677.315461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.315461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.315461 (E_RNA) where: Base-Base interactions energy: -464.350 where: short stacking energy: -196.498 Base-Backbone interact. energy: -0.303 local terms energy: -212.662626 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -581.429858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429858 (E_RNA) where: Base-Base interactions energy: -390.653 where: short stacking energy: -167.308 Base-Backbone interact. energy: 0.313 local terms energy: -191.089357 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -593.659617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659617 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -177.795 Base-Backbone interact. energy: -0.938 local terms energy: -190.453627 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -519.497848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.497848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.497848 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -132.376 Base-Backbone interact. energy: -1.482 local terms energy: -170.171746 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -493.837908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.837908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837908 (E_RNA) where: Base-Base interactions energy: -321.069 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.607 local terms energy: -172.162257 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -450.596485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.596485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.596485 (E_RNA) where: Base-Base interactions energy: -287.153 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.111 local terms energy: -163.332442 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -454.786973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.786973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.786973 (E_RNA) where: Base-Base interactions energy: -285.529 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.278 local terms energy: -168.979479 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -251.265842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.265842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.265842 (E_RNA) where: Base-Base interactions energy: -148.520 where: short stacking energy: -78.444 Base-Backbone interact. energy: 3.115 local terms energy: -105.860856 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -181.701827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.701827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.701827 (E_RNA) where: Base-Base interactions energy: -65.473 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.966 local terms energy: -115.262895 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -714.780489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.780489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.780489 (E_RNA) where: Base-Base interactions energy: -499.603 where: short stacking energy: -208.234 Base-Backbone interact. energy: -0.616 local terms energy: -214.561553 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -683.018925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.018925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.018925 (E_RNA) where: Base-Base interactions energy: -468.075 where: short stacking energy: -204.594 Base-Backbone interact. energy: -0.008 local terms energy: -214.935932 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -63.158 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -622.993520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.993520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.993520 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -188.081 Base-Backbone interact. energy: -1.506 local terms energy: -203.089505 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -594.813361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.813361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.813361 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.528 local terms energy: -190.113729 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -551.375047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375047 (E_RNA) where: Base-Base interactions energy: -369.201 where: short stacking energy: -160.188 Base-Backbone interact. energy: -1.257 local terms energy: -180.916979 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -488.915421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.915421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.915421 (E_RNA) where: Base-Base interactions energy: -330.149 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.641 local terms energy: -158.125687 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -485.287993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.287993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287993 (E_RNA) where: Base-Base interactions energy: -317.972 where: short stacking energy: -143.755 Base-Backbone interact. energy: -1.324 local terms energy: -165.992289 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -433.105746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.105746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.105746 (E_RNA) where: Base-Base interactions energy: -278.705 where: short stacking energy: -124.235 Base-Backbone interact. energy: -1.978 local terms energy: -152.422591 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -256.613264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.613264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.613264 (E_RNA) where: Base-Base interactions energy: -130.214 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.806 local terms energy: -125.592744 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -9.211 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: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -196.793896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.793896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.793896 (E_RNA) where: Base-Base interactions energy: -89.233 where: short stacking energy: -50.569 Base-Backbone interact. energy: 0.597 local terms energy: -108.157813 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -712.800043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.800043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.800043 (E_RNA) where: Base-Base interactions energy: -497.394 where: short stacking energy: -216.468 Base-Backbone interact. energy: -0.099 local terms energy: -215.306967 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -64.090 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: 397 Temperature: 0.950000 Total energy: -681.294657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.294657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.294657 (E_RNA) where: Base-Base interactions energy: -472.771 where: short stacking energy: -197.502 Base-Backbone interact. energy: -0.014 local terms energy: -208.509543 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -64.281 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -629.755317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.755317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.755317 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -198.934 Base-Backbone interact. energy: -0.201 local terms energy: -198.517435 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -59.354 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -568.093067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093067 (E_RNA) where: Base-Base interactions energy: -377.114 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.414 local terms energy: -190.565869 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -580.208217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208217 (E_RNA) where: Base-Base interactions energy: -388.900 where: short stacking energy: -178.287 Base-Backbone interact. energy: 0.025 local terms energy: -191.333446 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -518.788806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.788806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.788806 (E_RNA) where: Base-Base interactions energy: -335.994 where: short stacking energy: -157.212 Base-Backbone interact. energy: -1.203 local terms energy: -181.591801 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -473.349798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.349798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.349798 (E_RNA) where: Base-Base interactions energy: -315.769 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.854 local terms energy: -156.727364 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -438.974294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.974294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.974294 (E_RNA) where: Base-Base interactions energy: -290.822 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.029 local terms energy: -148.123150 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -243.154263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.154263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.154263 (E_RNA) where: Base-Base interactions energy: -121.527 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.336 local terms energy: -121.291618 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -9.794 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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -191.733201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.733201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.733201 (E_RNA) where: Base-Base interactions energy: -70.061 where: short stacking energy: -62.587 Base-Backbone interact. energy: 0.260 local terms energy: -121.932821 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -709.674076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.674076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.674076 (E_RNA) where: Base-Base interactions energy: -500.519 where: short stacking energy: -217.013 Base-Backbone interact. energy: -0.333 local terms energy: -208.822331 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -687.488148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.488148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.488148 (E_RNA) where: Base-Base interactions energy: -464.691 where: short stacking energy: -200.831 Base-Backbone interact. energy: 0.036 local terms energy: -222.833422 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -637.909558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.909558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.909558 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -204.571 Base-Backbone interact. energy: -0.937 local terms energy: -209.105876 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -569.650797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650797 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.695 local terms energy: -188.336767 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -42.823 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: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -558.829672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.829672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829672 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -176.411 Base-Backbone interact. energy: 0.482 local terms energy: -177.261795 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -468.325499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.325499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325499 (E_RNA) where: Base-Base interactions energy: -308.590 where: short stacking energy: -134.085 Base-Backbone interact. energy: 1.557 local terms energy: -161.292468 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -483.447417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.447417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.447417 (E_RNA) where: Base-Base interactions energy: -308.900 where: short stacking energy: -160.823 Base-Backbone interact. energy: -1.238 local terms energy: -173.309573 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -42.297 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -464.159627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.159627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.159627 (E_RNA) where: Base-Base interactions energy: -307.915 where: short stacking energy: -140.045 Base-Backbone interact. energy: -1.033 local terms energy: -155.211039 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -236.688326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.688326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.688326 (E_RNA) where: Base-Base interactions energy: -120.410 where: short stacking energy: -59.993 Base-Backbone interact. energy: -0.133 local terms energy: -116.145936 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -186.706915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.706915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.706915 (E_RNA) where: Base-Base interactions energy: -67.660 where: short stacking energy: -46.417 Base-Backbone interact. energy: -0.697 local terms energy: -118.349976 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: 0.639 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -707.455045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.455045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.455045 (E_RNA) where: Base-Base interactions energy: -494.059 where: short stacking energy: -201.775 Base-Backbone interact. energy: -0.409 local terms energy: -212.986249 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -685.905840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.905840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.905840 (E_RNA) where: Base-Base interactions energy: -466.951 where: short stacking energy: -225.634 Base-Backbone interact. energy: -0.076 local terms energy: -218.879427 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -67.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -635.612410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.612410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.612410 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -196.359 Base-Backbone interact. energy: -0.188 local terms energy: -198.021448 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -58.190 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -574.102811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102811 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -172.951 Base-Backbone interact. energy: -1.357 local terms energy: -179.289263 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -542.449673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.449673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449673 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -143.267 Base-Backbone interact. energy: 0.401 local terms energy: -196.351381 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -491.993873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.993873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993873 (E_RNA) where: Base-Base interactions energy: -322.092 where: short stacking energy: -145.939 Base-Backbone interact. energy: -1.697 local terms energy: -168.204589 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -28.790 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -460.353738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.353738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.353738 (E_RNA) where: Base-Base interactions energy: -301.401 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.428 local terms energy: -158.524563 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -475.775893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.775893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.775893 (E_RNA) where: Base-Base interactions energy: -317.840 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.411 local terms energy: -157.525283 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.601 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -254.747810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.747810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.747810 (E_RNA) where: Base-Base interactions energy: -131.180 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.672 local terms energy: -122.896687 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -4.079 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -249.187101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.187101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.187101 (E_RNA) where: Base-Base interactions energy: -113.940 where: short stacking energy: -60.370 Base-Backbone interact. energy: 0.343 local terms energy: -135.590056 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -9.098 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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -705.734672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.734672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.734672 (E_RNA) where: Base-Base interactions energy: -489.346 where: short stacking energy: -198.996 Base-Backbone interact. energy: -0.114 local terms energy: -216.274891 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -676.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.912493 (E_RNA) where: Base-Base interactions energy: -464.477 where: short stacking energy: -204.776 Base-Backbone interact. energy: 1.398 local terms energy: -213.833175 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -69.370 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -620.664745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.664745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.664745 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -192.470 Base-Backbone interact. energy: -0.177 local terms energy: -199.936313 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -555.991136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.991136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991136 (E_RNA) where: Base-Base interactions energy: -359.877 where: short stacking energy: -165.089 Base-Backbone interact. energy: 2.019 local terms energy: -198.132924 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -516.341253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.341253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.341253 (E_RNA) where: Base-Base interactions energy: -335.563 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.320 local terms energy: -180.458030 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -44.205 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -512.339099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.339099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339099 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -157.302 Base-Backbone interact. energy: 1.433 local terms energy: -163.681620 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -479.848616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.848616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.848616 (E_RNA) where: Base-Base interactions energy: -312.663 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.530 local terms energy: -166.656411 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -447.233059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.233059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.233059 (E_RNA) where: Base-Base interactions energy: -290.356 where: short stacking energy: -118.691 Base-Backbone interact. energy: -3.058 local terms energy: -153.819330 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -249.390765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.390765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.390765 (E_RNA) where: Base-Base interactions energy: -126.794 where: short stacking energy: -74.913 Base-Backbone interact. energy: -1.694 local terms energy: -120.903068 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -237.722988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.722988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.722988 (E_RNA) where: Base-Base interactions energy: -128.777 where: short stacking energy: -73.601 Base-Backbone interact. energy: 1.619 local terms energy: -110.564446 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -709.630291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.630291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.630291 (E_RNA) where: Base-Base interactions energy: -500.625 where: short stacking energy: -213.868 Base-Backbone interact. energy: 0.957 local terms energy: -209.962284 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -672.043746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.043746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.043746 (E_RNA) where: Base-Base interactions energy: -454.328 where: short stacking energy: -199.301 Base-Backbone interact. energy: -0.351 local terms energy: -217.364712 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -28.714 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -631.777764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.777764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.777764 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -184.339 Base-Backbone interact. energy: -0.272 local terms energy: -203.985481 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -551.273579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273579 (E_RNA) where: Base-Base interactions energy: -363.518 where: short stacking energy: -162.040 Base-Backbone interact. energy: -1.854 local terms energy: -185.901872 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -35.686 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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -500.866874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.866874 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.615 local terms energy: -164.090322 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -507.777237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777237 (E_RNA) where: Base-Base interactions energy: -327.146 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.365 local terms energy: -180.267033 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -475.870909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.870909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.870909 (E_RNA) where: Base-Base interactions energy: -317.294 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.588 local terms energy: -157.988397 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -448.373426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.373426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.373426 (E_RNA) where: Base-Base interactions energy: -300.049 where: short stacking energy: -126.261 Base-Backbone interact. energy: -1.646 local terms energy: -146.678271 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -239.142872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.142872 (E_RNA) where: Base-Base interactions energy: -110.306 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.719 local terms energy: -128.118142 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -171.468304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.468304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.468304 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -66.445 Base-Backbone interact. energy: -1.215 local terms energy: -102.995930 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: 3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -703.136546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.136546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.136546 (E_RNA) where: Base-Base interactions energy: -485.595 where: short stacking energy: -197.988 Base-Backbone interact. energy: -0.102 local terms energy: -217.439529 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -34.858 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: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -698.079418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.079418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.079418 (E_RNA) where: Base-Base interactions energy: -474.545 where: short stacking energy: -195.657 Base-Backbone interact. energy: -0.541 local terms energy: -222.993584 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -640.176872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.176872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.176872 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -181.689 Base-Backbone interact. energy: -0.965 local terms energy: -194.980621 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -565.231531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231531 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -174.776 Base-Backbone interact. energy: -2.110 local terms energy: -157.025146 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -518.875832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.875832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.875832 (E_RNA) where: Base-Base interactions energy: -346.489 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.307 local terms energy: -172.079238 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -36.358 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -476.231677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.231677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.231677 (E_RNA) where: Base-Base interactions energy: -322.739 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.107 local terms energy: -153.386273 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -470.077901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.077901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.077901 (E_RNA) where: Base-Base interactions energy: -312.950 where: short stacking energy: -140.388 Base-Backbone interact. energy: -0.164 local terms energy: -156.964082 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -457.129352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.129352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.129352 (E_RNA) where: Base-Base interactions energy: -296.607 where: short stacking energy: -133.604 Base-Backbone interact. energy: 0.663 local terms energy: -161.184927 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -244.708461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708461 (E_RNA) where: Base-Base interactions energy: -125.447 where: short stacking energy: -68.115 Base-Backbone interact. energy: 1.893 local terms energy: -121.154814 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -199.644834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.644834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.644834 (E_RNA) where: Base-Base interactions energy: -101.201 where: short stacking energy: -74.018 Base-Backbone interact. energy: -1.178 local terms energy: -97.265156 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -2.500 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: 403 Temperature: 0.900000 Total energy: -718.454236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.454236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.454236 (E_RNA) where: Base-Base interactions energy: -499.278 where: short stacking energy: -204.322 Base-Backbone interact. energy: -0.200 local terms energy: -218.976246 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -685.496126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.496126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.496126 (E_RNA) where: Base-Base interactions energy: -484.487 where: short stacking energy: -196.247 Base-Backbone interact. energy: -0.665 local terms energy: -200.343829 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -59.725 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -613.464824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.464824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.464824 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -179.825 Base-Backbone interact. energy: -0.544 local terms energy: -190.540291 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -556.374374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374374 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -173.662 Base-Backbone interact. energy: 3.603 local terms energy: -180.225599 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -46.113 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -528.405025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.405025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.405025 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.594 local terms energy: -175.172783 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -521.435881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.435881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.435881 (E_RNA) where: Base-Base interactions energy: -348.534 where: short stacking energy: -164.825 Base-Backbone interact. energy: 1.043 local terms energy: -173.944904 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -429.055202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.055202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.055202 (E_RNA) where: Base-Base interactions energy: -282.532 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.158 local terms energy: -146.365046 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -18.146 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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -429.466101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.466101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.466101 (E_RNA) where: Base-Base interactions energy: -277.640 where: short stacking energy: -124.041 Base-Backbone interact. energy: -1.509 local terms energy: -150.317220 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -234.120702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.120702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.120702 (E_RNA) where: Base-Base interactions energy: -120.780 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.955 local terms energy: -112.385666 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -185.562727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.562727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.562727 (E_RNA) where: Base-Base interactions energy: -65.267 where: short stacking energy: -62.540 Base-Backbone interact. energy: 1.938 local terms energy: -122.233678 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -16.355 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -714.370389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.370389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.370389 (E_RNA) where: Base-Base interactions energy: -491.688 where: short stacking energy: -211.368 Base-Backbone interact. energy: -1.524 local terms energy: -221.158679 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -662.127621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.127621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.127621 (E_RNA) where: Base-Base interactions energy: -453.771 where: short stacking energy: -197.967 Base-Backbone interact. energy: -0.229 local terms energy: -208.127801 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -60.822 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -634.688912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.688912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.688912 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -188.309 Base-Backbone interact. energy: -0.849 local terms energy: -203.524041 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -19.377 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -563.305977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305977 (E_RNA) where: Base-Base interactions energy: -386.598 where: short stacking energy: -172.394 Base-Backbone interact. energy: 0.212 local terms energy: -176.920578 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -533.001383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.001383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.001383 (E_RNA) where: Base-Base interactions energy: -353.342 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.636 local terms energy: -179.022977 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -503.680245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.680245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.680245 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -154.211 Base-Backbone interact. energy: -1.308 local terms energy: -179.994891 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -469.700957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.700957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.700957 (E_RNA) where: Base-Base interactions energy: -305.479 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.761 local terms energy: -163.460727 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -419.213191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.213191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.213191 (E_RNA) where: Base-Base interactions energy: -270.068 where: short stacking energy: -117.565 Base-Backbone interact. energy: -1.759 local terms energy: -147.386411 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -246.553988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.553988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.553988 (E_RNA) where: Base-Base interactions energy: -124.280 where: short stacking energy: -80.024 Base-Backbone interact. energy: -1.416 local terms energy: -120.858664 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -168.543634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.543634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.543634 (E_RNA) where: Base-Base interactions energy: -67.728 where: short stacking energy: -42.866 Base-Backbone interact. energy: 3.920 local terms energy: -104.735188 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: 3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -709.908159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.908159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.908159 (E_RNA) where: Base-Base interactions energy: -498.891 where: short stacking energy: -209.035 Base-Backbone interact. energy: -0.199 local terms energy: -210.818918 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -663.370109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.370109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.370109 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -201.788 Base-Backbone interact. energy: -0.193 local terms energy: -201.939648 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -618.394928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.394928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.394928 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -183.476 Base-Backbone interact. energy: -0.528 local terms energy: -185.819866 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.124 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -572.168804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168804 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -174.057 Base-Backbone interact. energy: -0.240 local terms energy: -167.675091 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -519.216524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.216524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216524 (E_RNA) where: Base-Base interactions energy: -350.355 where: short stacking energy: -142.251 Base-Backbone interact. energy: -0.240 local terms energy: -168.621290 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -507.469418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.469418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.469418 (E_RNA) where: Base-Base interactions energy: -331.775 where: short stacking energy: -151.812 Base-Backbone interact. energy: 1.733 local terms energy: -177.427330 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -483.926941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.926941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.926941 (E_RNA) where: Base-Base interactions energy: -335.437 where: short stacking energy: -140.990 Base-Backbone interact. energy: 0.750 local terms energy: -149.240038 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -435.044363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.044363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.044363 (E_RNA) where: Base-Base interactions energy: -283.739 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.003 local terms energy: -151.302557 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -270.251185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.251185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.251185 (E_RNA) where: Base-Base interactions energy: -135.753 where: short stacking energy: -79.834 Base-Backbone interact. energy: -1.469 local terms energy: -133.029256 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -175.793618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.793618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.793618 (E_RNA) where: Base-Base interactions energy: -67.149 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.571 local terms energy: -108.072852 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: 7.727 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -706.347959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.347959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.347959 (E_RNA) where: Base-Base interactions energy: -496.395 where: short stacking energy: -205.392 Base-Backbone interact. energy: -0.836 local terms energy: -209.116942 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -662.339974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.339974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.339974 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -198.197 Base-Backbone interact. energy: -0.093 local terms energy: -218.479771 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -628.374533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.374533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.374533 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -192.436 Base-Backbone interact. energy: -0.147 local terms energy: -182.897012 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -555.961086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.961086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961086 (E_RNA) where: Base-Base interactions energy: -368.491 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.941 local terms energy: -186.529607 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -522.565067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.565067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.565067 (E_RNA) where: Base-Base interactions energy: -356.370 where: short stacking energy: -173.277 Base-Backbone interact. energy: -2.400 local terms energy: -163.794441 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -477.371595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.371595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371595 (E_RNA) where: Base-Base interactions energy: -313.394 where: short stacking energy: -132.231 Base-Backbone interact. energy: -1.169 local terms energy: -162.807953 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -443.137950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.137950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.137950 (E_RNA) where: Base-Base interactions energy: -285.888 where: short stacking energy: -120.805 Base-Backbone interact. energy: 1.087 local terms energy: -158.337305 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -413.421717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.421717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.421717 (E_RNA) where: Base-Base interactions energy: -275.815 where: short stacking energy: -112.486 Base-Backbone interact. energy: 1.349 local terms energy: -138.955704 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -264.824608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.824608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.824608 (E_RNA) where: Base-Base interactions energy: -140.530 where: short stacking energy: -83.701 Base-Backbone interact. energy: 2.291 local terms energy: -126.584641 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -167.617980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.617980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.617980 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -52.278 Base-Backbone interact. energy: -0.645 local terms energy: -102.606869 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -705.652168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.652168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.652168 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -204.632 Base-Backbone interact. energy: -0.352 local terms energy: -209.451588 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -672.388348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.388348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.388348 (E_RNA) where: Base-Base interactions energy: -469.262 where: short stacking energy: -205.678 Base-Backbone interact. energy: -0.243 local terms energy: -202.883462 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -59.511 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -627.440470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.440470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.440470 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -186.565 Base-Backbone interact. energy: -1.634 local terms energy: -200.694318 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -55.299 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -548.105519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.105519 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -165.633 Base-Backbone interact. energy: 0.569 local terms energy: -168.287959 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -38.761 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -536.221670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221670 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -175.527 Base-Backbone interact. energy: -1.902 local terms energy: -177.860028 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -512.939496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.939496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.939496 (E_RNA) where: Base-Base interactions energy: -337.221 where: short stacking energy: -149.108 Base-Backbone interact. energy: -1.635 local terms energy: -174.083129 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -42.138 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -399.380636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.380636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.380636 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -116.155 Base-Backbone interact. energy: -1.102 local terms energy: -143.950794 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -456.820645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.820645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.820645 (E_RNA) where: Base-Base interactions energy: -291.817 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.282 local terms energy: -164.721760 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -27.600 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -257.409620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.409620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.409620 (E_RNA) where: Base-Base interactions energy: -145.434 where: short stacking energy: -81.435 Base-Backbone interact. energy: -1.144 local terms energy: -110.831167 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -0.192 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -175.597626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.597626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.597626 (E_RNA) where: Base-Base interactions energy: -60.351 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.559 local terms energy: -114.687365 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -10.740 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -685.859504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.859504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.859504 (E_RNA) where: Base-Base interactions energy: -468.728 where: short stacking energy: -202.198 Base-Backbone interact. energy: -0.096 local terms energy: -217.035717 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -63.796 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -695.748096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.748096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.748096 (E_RNA) where: Base-Base interactions energy: -483.406 where: short stacking energy: -208.033 Base-Backbone interact. energy: 0.623 local terms energy: -212.965100 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -33.221 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: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -624.020242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.020242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.020242 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -180.090 Base-Backbone interact. energy: 1.271 local terms energy: -211.417243 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -571.274450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.274450 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -184.518 Base-Backbone interact. energy: 6.809 local terms energy: -179.947637 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -47.199 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -528.195951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.195951 (E_RNA) where: Base-Base interactions energy: -350.258 where: short stacking energy: -156.554 Base-Backbone interact. energy: 0.021 local terms energy: -177.958798 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -494.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.878954 (E_RNA) where: Base-Base interactions energy: -328.381 where: short stacking energy: -140.368 Base-Backbone interact. energy: -1.268 local terms energy: -165.230078 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -422.650413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.650413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.650413 (E_RNA) where: Base-Base interactions energy: -256.636 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.692 local terms energy: -165.322053 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -406.630687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.630687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.630687 (E_RNA) where: Base-Base interactions energy: -268.570 where: short stacking energy: -113.854 Base-Backbone interact. energy: 0.507 local terms energy: -138.567375 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -262.876545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.876545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.876545 (E_RNA) where: Base-Base interactions energy: -127.337 where: short stacking energy: -79.456 Base-Backbone interact. energy: 2.189 local terms energy: -137.729348 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -11.139 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -169.947341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.947341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.947341 (E_RNA) where: Base-Base interactions energy: -66.435 where: short stacking energy: -54.037 Base-Backbone interact. energy: -1.441 local terms energy: -102.071568 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: 11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -701.827990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.827990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.827990 (E_RNA) where: Base-Base interactions energy: -479.250 where: short stacking energy: -213.307 Base-Backbone interact. energy: -1.861 local terms energy: -220.717402 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -701.752594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.752594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.752594 (E_RNA) where: Base-Base interactions energy: -482.660 where: short stacking energy: -197.096 Base-Backbone interact. energy: -0.069 local terms energy: -219.023604 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -62.648 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -605.185876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185876 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -180.312 Base-Backbone interact. energy: 0.098 local terms energy: -194.173673 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -562.999520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999520 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -176.389 Base-Backbone interact. energy: 0.775 local terms energy: -181.567715 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -25.803 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -549.279341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.279341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.279341 (E_RNA) where: Base-Base interactions energy: -366.233 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.288 local terms energy: -182.757946 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -477.079189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.079189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.079189 (E_RNA) where: Base-Base interactions energy: -318.374 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.361 local terms energy: -158.343454 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -38.468 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -411.566739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.566739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.566739 (E_RNA) where: Base-Base interactions energy: -268.432 where: short stacking energy: -118.902 Base-Backbone interact. energy: 1.215 local terms energy: -144.350374 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -413.320116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.320116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.320116 (E_RNA) where: Base-Base interactions energy: -265.866 where: short stacking energy: -108.456 Base-Backbone interact. energy: 3.618 local terms energy: -151.071564 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -260.935224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.935224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.935224 (E_RNA) where: Base-Base interactions energy: -126.451 where: short stacking energy: -83.695 Base-Backbone interact. energy: 1.561 local terms energy: -136.044807 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -14.287 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -171.110067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.110067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.110067 (E_RNA) where: Base-Base interactions energy: -67.943 where: short stacking energy: -45.148 Base-Backbone interact. energy: -1.488 local terms energy: -101.678948 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: 2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -699.298318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.298318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.298318 (E_RNA) where: Base-Base interactions energy: -490.202 where: short stacking energy: -200.856 Base-Backbone interact. energy: -0.725 local terms energy: -208.371632 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -690.564343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.564343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.564343 (E_RNA) where: Base-Base interactions energy: -467.259 where: short stacking energy: -214.930 Base-Backbone interact. energy: -1.113 local terms energy: -222.191659 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -617.838502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.838502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.838502 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -187.540 Base-Backbone interact. energy: -0.826 local terms energy: -197.692096 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -571.426348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426348 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -178.185 Base-Backbone interact. energy: -1.183 local terms energy: -171.904548 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -551.161434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.161434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.161434 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.382 local terms energy: -176.300280 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -514.279297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.279297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.279297 (E_RNA) where: Base-Base interactions energy: -331.676 where: short stacking energy: -157.134 Base-Backbone interact. energy: -1.162 local terms energy: -181.441284 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -434.606733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.606733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.606733 (E_RNA) where: Base-Base interactions energy: -278.796 where: short stacking energy: -132.462 Base-Backbone interact. energy: -2.000 local terms energy: -153.810377 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -398.396274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.396274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.396274 (E_RNA) where: Base-Base interactions energy: -249.368 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.040 local terms energy: -148.988203 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -17.668 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -258.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.244361 (E_RNA) where: Base-Base interactions energy: -143.699 where: short stacking energy: -78.355 Base-Backbone interact. energy: -0.739 local terms energy: -113.806676 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -8.101 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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -165.198211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.198211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.198211 (E_RNA) where: Base-Base interactions energy: -56.865 where: short stacking energy: -38.542 Base-Backbone interact. energy: 1.961 local terms energy: -110.294130 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: 6.888 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: 411 Temperature: 0.900000 Total energy: -711.686978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.686978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.686978 (E_RNA) where: Base-Base interactions energy: -497.226 where: short stacking energy: -207.491 Base-Backbone interact. energy: -0.172 local terms energy: -214.288337 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -59.209 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -681.325616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.325616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.325616 (E_RNA) where: Base-Base interactions energy: -458.062 where: short stacking energy: -201.244 Base-Backbone interact. energy: -0.137 local terms energy: -223.126496 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -617.387304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.387304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.387304 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -179.602 Base-Backbone interact. energy: -0.509 local terms energy: -200.481767 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -557.154597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154597 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.464 local terms energy: -191.251761 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -551.036139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.036139 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.867 local terms energy: -174.095656 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -506.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209335 (E_RNA) where: Base-Base interactions energy: -334.025 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.665 local terms energy: -171.519248 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -432.022029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.022029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.022029 (E_RNA) where: Base-Base interactions energy: -281.364 where: short stacking energy: -131.613 Base-Backbone interact. energy: -1.584 local terms energy: -149.074357 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -21.138 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -375.897499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897499 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.514 local terms energy: -132.390747 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -12.160 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: 411 Temperature: 1.300000 Total energy: -242.200748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.200748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.200748 (E_RNA) where: Base-Base interactions energy: -117.563 where: short stacking energy: -56.839 Base-Backbone interact. energy: -0.562 local terms energy: -124.075715 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -187.774452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.774452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.774452 (E_RNA) where: Base-Base interactions energy: -85.691 where: short stacking energy: -33.999 Base-Backbone interact. energy: -1.837 local terms energy: -100.246116 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: 8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -702.787894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.787894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.787894 (E_RNA) where: Base-Base interactions energy: -467.324 where: short stacking energy: -213.944 Base-Backbone interact. energy: -0.631 local terms energy: -234.832579 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -71.646 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -692.861240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.861240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.861240 (E_RNA) where: Base-Base interactions energy: -483.713 where: short stacking energy: -196.574 Base-Backbone interact. energy: -0.333 local terms energy: -208.815669 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -626.111742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.111742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.111742 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -197.078 Base-Backbone interact. energy: 0.422 local terms energy: -205.917430 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -564.343666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343666 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.068 local terms energy: -197.812874 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -524.534291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534291 (E_RNA) where: Base-Base interactions energy: -342.798 where: short stacking energy: -153.388 Base-Backbone interact. energy: -1.607 local terms energy: -180.129726 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -548.580363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580363 (E_RNA) where: Base-Base interactions energy: -377.991 where: short stacking energy: -176.191 Base-Backbone interact. energy: 1.543 local terms energy: -172.132855 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -460.747583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.747583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.747583 (E_RNA) where: Base-Base interactions energy: -295.597 where: short stacking energy: -132.679 Base-Backbone interact. energy: 0.389 local terms energy: -165.539477 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -381.899005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.899005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.899005 (E_RNA) where: Base-Base interactions energy: -235.701 where: short stacking energy: -105.517 Base-Backbone interact. energy: -1.062 local terms energy: -145.136082 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -26.605 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: 412 Temperature: 1.300000 Total energy: -265.419155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.419155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.419155 (E_RNA) where: Base-Base interactions energy: -159.953 where: short stacking energy: -87.560 Base-Backbone interact. energy: 2.789 local terms energy: -108.255133 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -163.693736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.693736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.693736 (E_RNA) where: Base-Base interactions energy: -53.138 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.219 local terms energy: -110.336269 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: 5.057 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -703.646774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.646774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.646774 (E_RNA) where: Base-Base interactions energy: -466.731 where: short stacking energy: -215.762 Base-Backbone interact. energy: -0.697 local terms energy: -236.218073 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -69.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -697.713617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.713617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.713617 (E_RNA) where: Base-Base interactions energy: -479.977 where: short stacking energy: -211.011 Base-Backbone interact. energy: -0.241 local terms energy: -217.495779 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -627.500312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.500312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.500312 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -193.369 Base-Backbone interact. energy: -0.965 local terms energy: -194.487431 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -54.397 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -549.513034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.513034 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -150.977 Base-Backbone interact. energy: -1.120 local terms energy: -168.692706 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -545.724722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.724722 (E_RNA) where: Base-Base interactions energy: -352.408 where: short stacking energy: -157.033 Base-Backbone interact. energy: -1.091 local terms energy: -192.225570 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.117 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -547.127029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.127029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.127029 (E_RNA) where: Base-Base interactions energy: -371.512 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.924 local terms energy: -174.691276 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -26.029 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -449.235800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.235800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.235800 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -131.163 Base-Backbone interact. energy: -0.336 local terms energy: -149.152029 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -285.854374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.854374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.854374 (E_RNA) where: Base-Base interactions energy: -171.538 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.827 local terms energy: -113.488874 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -292.652348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.652348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.652348 (E_RNA) where: Base-Base interactions energy: -151.596 where: short stacking energy: -79.688 Base-Backbone interact. energy: 0.859 local terms energy: -141.915834 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -193.887721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.887721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.887721 (E_RNA) where: Base-Base interactions energy: -72.767 where: short stacking energy: -67.703 Base-Backbone interact. energy: -1.069 local terms energy: -120.051044 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.086 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -707.495561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.495561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.495561 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -211.489 Base-Backbone interact. energy: -0.540 local terms energy: -210.286863 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -64.225 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -678.472378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.472378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.472378 (E_RNA) where: Base-Base interactions energy: -455.703 where: short stacking energy: -200.046 Base-Backbone interact. energy: -0.012 local terms energy: -222.757062 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -630.869813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.869813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.869813 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -196.946 Base-Backbone interact. energy: -0.586 local terms energy: -189.024185 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -554.016552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.016552 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -165.571 Base-Backbone interact. energy: -1.345 local terms energy: -181.597069 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -540.233007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.233007 (E_RNA) where: Base-Base interactions energy: -366.053 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.748 local terms energy: -173.432007 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -29.879 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -540.994187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.994187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.994187 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.382 local terms energy: -177.888625 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -478.448761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.448761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.448761 (E_RNA) where: Base-Base interactions energy: -321.508 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.853 local terms energy: -156.087840 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -278.639477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.639477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639477 (E_RNA) where: Base-Base interactions energy: -148.147 where: short stacking energy: -79.435 Base-Backbone interact. energy: -0.731 local terms energy: -129.761175 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -284.893939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.893939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.893939 (E_RNA) where: Base-Base interactions energy: -158.686 where: short stacking energy: -77.545 Base-Backbone interact. energy: -1.062 local terms energy: -125.145691 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -185.492375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.492375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.492375 (E_RNA) where: Base-Base interactions energy: -66.010 where: short stacking energy: -37.170 Base-Backbone interact. energy: 2.121 local terms energy: -121.603379 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.598 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -710.671851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.671851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.671851 (E_RNA) where: Base-Base interactions energy: -500.539 where: short stacking energy: -209.346 Base-Backbone interact. energy: -1.010 local terms energy: -209.122030 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -685.277958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.277958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.277958 (E_RNA) where: Base-Base interactions energy: -458.076 where: short stacking energy: -206.021 Base-Backbone interact. energy: -0.016 local terms energy: -227.186092 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -640.792947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.792947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.792947 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -183.596 Base-Backbone interact. energy: -0.399 local terms energy: -200.718328 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -55.100 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -558.157749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.157749 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -166.719 Base-Backbone interact. energy: 2.042 local terms energy: -182.649403 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -556.165091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.165091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165091 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -167.008 Base-Backbone interact. energy: -1.197 local terms energy: -180.203664 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -491.780582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.780582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780582 (E_RNA) where: Base-Base interactions energy: -320.273 where: short stacking energy: -141.036 Base-Backbone interact. energy: -2.058 local terms energy: -169.449404 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -500.519508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.519508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519508 (E_RNA) where: Base-Base interactions energy: -332.873 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.311 local terms energy: -167.335835 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -288.050246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.050246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.050246 (E_RNA) where: Base-Base interactions energy: -173.484 where: short stacking energy: -86.442 Base-Backbone interact. energy: -2.792 local terms energy: -111.773912 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -321.712329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.712329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.712329 (E_RNA) where: Base-Base interactions energy: -185.209 where: short stacking energy: -102.904 Base-Backbone interact. energy: -1.129 local terms energy: -135.374197 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -182.494306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.494306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.494306 (E_RNA) where: Base-Base interactions energy: -70.525 where: short stacking energy: -57.578 Base-Backbone interact. energy: 0.115 local terms energy: -112.083663 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: 4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -706.685817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.685817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.685817 (E_RNA) where: Base-Base interactions energy: -488.924 where: short stacking energy: -205.399 Base-Backbone interact. energy: -1.220 local terms energy: -216.542155 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -64.012 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -693.494167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.494167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.494167 (E_RNA) where: Base-Base interactions energy: -469.939 where: short stacking energy: -216.694 Base-Backbone interact. energy: -0.002 local terms energy: -223.553649 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -621.580860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.580860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.580860 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -178.236 Base-Backbone interact. energy: -1.382 local terms energy: -197.534539 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -54.911 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -561.715215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715215 (E_RNA) where: Base-Base interactions energy: -365.473 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.886 local terms energy: -195.356673 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -24.138 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -547.134205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134205 (E_RNA) where: Base-Base interactions energy: -350.047 where: short stacking energy: -148.272 Base-Backbone interact. energy: -2.375 local terms energy: -194.711593 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -42.402 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: 416 Temperature: 1.150000 Total energy: -450.419884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.419884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.419884 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -121.588 Base-Backbone interact. energy: -1.520 local terms energy: -166.380075 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -519.891023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.891023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891023 (E_RNA) where: Base-Base interactions energy: -347.942 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.354 local terms energy: -171.595154 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -306.714896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.714896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.714896 (E_RNA) where: Base-Base interactions energy: -180.460 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.423 local terms energy: -125.831590 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -14.622 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -302.952841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.952841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.952841 (E_RNA) where: Base-Base interactions energy: -172.804 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.503 local terms energy: -129.645535 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -183.707474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.707474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.707474 (E_RNA) where: Base-Base interactions energy: -72.125 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.625 local terms energy: -110.957866 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: 6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -701.175275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.175275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.175275 (E_RNA) where: Base-Base interactions energy: -491.569 where: short stacking energy: -210.097 Base-Backbone interact. energy: -0.129 local terms energy: -209.476883 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -682.566673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.566673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.566673 (E_RNA) where: Base-Base interactions energy: -462.201 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.100 local terms energy: -220.266230 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -621.319846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.319846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319846 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -191.722 Base-Backbone interact. energy: -0.189 local terms energy: -187.032072 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -563.203154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.203154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.203154 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -156.944 Base-Backbone interact. energy: -1.364 local terms energy: -194.304007 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -40.668 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -527.904178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.904178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.904178 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -152.968 Base-Backbone interact. energy: 0.213 local terms energy: -169.978667 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -514.677923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.677923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.677923 (E_RNA) where: Base-Base interactions energy: -335.567 where: short stacking energy: -132.912 Base-Backbone interact. energy: 0.693 local terms energy: -179.803138 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -458.991583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.991583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.991583 (E_RNA) where: Base-Base interactions energy: -290.213 where: short stacking energy: -138.141 Base-Backbone interact. energy: 0.370 local terms energy: -169.148796 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -35.344 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -322.068426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.068426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.068426 (E_RNA) where: Base-Base interactions energy: -188.594 where: short stacking energy: -93.358 Base-Backbone interact. energy: -0.782 local terms energy: -132.693061 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -272.234187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.234187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.234187 (E_RNA) where: Base-Base interactions energy: -151.040 where: short stacking energy: -76.904 Base-Backbone interact. energy: 0.014 local terms energy: -121.208535 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -169.761938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.761938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.761938 (E_RNA) where: Base-Base interactions energy: -55.073 where: short stacking energy: -50.586 Base-Backbone interact. energy: -0.453 local terms energy: -114.236649 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: 5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -703.076715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.076715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.076715 (E_RNA) where: Base-Base interactions energy: -473.145 where: short stacking energy: -202.132 Base-Backbone interact. energy: -1.021 local terms energy: -228.910676 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -67.766 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: 418 Temperature: 0.950000 Total energy: -690.810080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.810080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.810080 (E_RNA) where: Base-Base interactions energy: -478.251 where: short stacking energy: -205.769 Base-Backbone interact. energy: -0.601 local terms energy: -211.958717 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -62.967 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -634.326131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.326131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.326131 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -195.603 Base-Backbone interact. energy: -0.483 local terms energy: -205.216670 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -55.166 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -576.383040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383040 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -172.863 Base-Backbone interact. energy: -1.724 local terms energy: -186.684698 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -536.089981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.089981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.089981 (E_RNA) where: Base-Base interactions energy: -356.323 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.416 local terms energy: -179.350718 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -508.398999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.398999 (E_RNA) where: Base-Base interactions energy: -336.876 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.943 local terms energy: -170.580203 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -475.644449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.644449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.644449 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.087 local terms energy: -168.981623 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -327.711405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.711405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.711405 (E_RNA) where: Base-Base interactions energy: -182.597 where: short stacking energy: -88.780 Base-Backbone interact. energy: 0.182 local terms energy: -145.296440 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -246.821553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.821553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.821553 (E_RNA) where: Base-Base interactions energy: -128.179 where: short stacking energy: -65.647 Base-Backbone interact. energy: -1.016 local terms energy: -117.626214 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -169.263838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.263838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.263838 (E_RNA) where: Base-Base interactions energy: -47.425 where: short stacking energy: -45.372 Base-Backbone interact. energy: -2.063 local terms energy: -119.775910 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: 0.016 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -701.936330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.936330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.936330 (E_RNA) where: Base-Base interactions energy: -494.732 where: short stacking energy: -216.176 Base-Backbone interact. energy: -0.103 local terms energy: -207.101098 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -702.239471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.239471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.239471 (E_RNA) where: Base-Base interactions energy: -492.889 where: short stacking energy: -195.817 Base-Backbone interact. energy: -0.471 local terms energy: -208.878913 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -607.423209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423209 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -182.859 Base-Backbone interact. energy: -1.975 local terms energy: -185.355813 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -574.648758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.648758 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.981 local terms energy: -197.362238 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -514.326061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.326061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.326061 (E_RNA) where: Base-Base interactions energy: -328.789 where: short stacking energy: -141.973 Base-Backbone interact. energy: -1.509 local terms energy: -184.027341 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -526.977799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.977799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977799 (E_RNA) where: Base-Base interactions energy: -348.967 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.211 local terms energy: -177.799239 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -460.978662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.978662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.978662 (E_RNA) where: Base-Base interactions energy: -304.944 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.751 local terms energy: -155.283814 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -36.253 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -279.731683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.731683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.731683 (E_RNA) where: Base-Base interactions energy: -162.505 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.957 local terms energy: -116.269772 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -206.155903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.155903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.155903 (E_RNA) where: Base-Base interactions energy: -76.177 where: short stacking energy: -62.334 Base-Backbone interact. energy: 0.073 local terms energy: -130.052106 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -177.769064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.769064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.769064 (E_RNA) where: Base-Base interactions energy: -68.438 where: short stacking energy: -38.445 Base-Backbone interact. energy: 2.041 local terms energy: -111.371596 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: 4.468 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: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -729.649514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.649514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.649514 (E_RNA) where: Base-Base interactions energy: -518.909 where: short stacking energy: -215.340 Base-Backbone interact. energy: 0.413 local terms energy: -211.152652 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -63.021 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -664.566724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.566724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.566724 (E_RNA) where: Base-Base interactions energy: -450.978 where: short stacking energy: -200.178 Base-Backbone interact. energy: -0.733 local terms energy: -212.855311 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -60.287 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -622.281357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.281357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.281357 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.865 local terms energy: -199.199228 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -561.180299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.180299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.180299 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.528 local terms energy: -187.376462 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -554.135744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.135744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135744 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.720 local terms energy: -180.142607 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -498.822778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.822778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.822778 (E_RNA) where: Base-Base interactions energy: -318.479 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.618 local terms energy: -179.725256 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -42.156 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -491.967559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.967559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.967559 (E_RNA) where: Base-Base interactions energy: -330.054 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.153 local terms energy: -161.760745 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -42.209 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -252.170140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.170140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.170140 (E_RNA) where: Base-Base interactions energy: -114.719 where: short stacking energy: -62.724 Base-Backbone interact. energy: -0.946 local terms energy: -136.504982 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -247.222451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.222451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.222451 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -58.854 Base-Backbone interact. energy: -0.596 local terms energy: -135.108734 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -199.469168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.469168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.469168 (E_RNA) where: Base-Base interactions energy: -82.078 where: short stacking energy: -66.396 Base-Backbone interact. energy: 0.445 local terms energy: -117.835790 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -707.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.953058 (E_RNA) where: Base-Base interactions energy: -493.873 where: short stacking energy: -196.498 Base-Backbone interact. energy: -0.479 local terms energy: -213.600592 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -682.826224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.826224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.826224 (E_RNA) where: Base-Base interactions energy: -482.970 where: short stacking energy: -215.696 Base-Backbone interact. energy: -0.160 local terms energy: -199.696553 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -626.750949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.750949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.750949 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -180.954 Base-Backbone interact. energy: -0.884 local terms energy: -207.795961 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -548.177330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.177330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177330 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -172.071 Base-Backbone interact. energy: -1.144 local terms energy: -177.855261 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -520.913095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.913095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913095 (E_RNA) where: Base-Base interactions energy: -336.825 where: short stacking energy: -151.545 Base-Backbone interact. energy: 1.186 local terms energy: -185.274009 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -43.281 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: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -508.926847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.926847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.926847 (E_RNA) where: Base-Base interactions energy: -342.542 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.805 local terms energy: -165.579187 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -38.673 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -481.972676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.972676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.972676 (E_RNA) where: Base-Base interactions energy: -300.643 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.444 local terms energy: -180.885394 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -242.188265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.188265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.188265 (E_RNA) where: Base-Base interactions energy: -118.649 where: short stacking energy: -69.293 Base-Backbone interact. energy: 1.280 local terms energy: -124.819084 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -245.568560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.568560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.568560 (E_RNA) where: Base-Base interactions energy: -123.548 where: short stacking energy: -83.298 Base-Backbone interact. energy: 0.450 local terms energy: -122.470431 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -201.409801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.409801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.409801 (E_RNA) where: Base-Base interactions energy: -81.883 where: short stacking energy: -52.476 Base-Backbone interact. energy: 0.170 local terms energy: -119.697321 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -14.309 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -712.478619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.478619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.478619 (E_RNA) where: Base-Base interactions energy: -501.378 where: short stacking energy: -205.273 Base-Backbone interact. energy: -0.566 local terms energy: -210.534527 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -672.987668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.987668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.987668 (E_RNA) where: Base-Base interactions energy: -468.951 where: short stacking energy: -201.060 Base-Backbone interact. energy: -0.728 local terms energy: -203.309391 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -630.076297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.076297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.076297 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -184.833 Base-Backbone interact. energy: -0.585 local terms energy: -203.468185 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -59.186 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -542.681227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.681227 (E_RNA) where: Base-Base interactions energy: -364.468 where: short stacking energy: -160.900 Base-Backbone interact. energy: -1.448 local terms energy: -176.765396 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -532.785616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.785616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.785616 (E_RNA) where: Base-Base interactions energy: -349.537 where: short stacking energy: -129.635 Base-Backbone interact. energy: -1.633 local terms energy: -181.616014 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -490.446745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.446745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.446745 (E_RNA) where: Base-Base interactions energy: -304.810 where: short stacking energy: -124.196 Base-Backbone interact. energy: -1.172 local terms energy: -184.464774 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -32.757 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -474.919337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.919337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.919337 (E_RNA) where: Base-Base interactions energy: -299.051 where: short stacking energy: -134.837 Base-Backbone interact. energy: 1.990 local terms energy: -177.858224 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -259.317269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.317269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.317269 (E_RNA) where: Base-Base interactions energy: -131.710 where: short stacking energy: -70.170 Base-Backbone interact. energy: 0.483 local terms energy: -128.090331 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -248.684771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.684771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.684771 (E_RNA) where: Base-Base interactions energy: -124.310 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.249 local terms energy: -124.125756 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -171.781024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.781024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.781024 (E_RNA) where: Base-Base interactions energy: -56.737 where: short stacking energy: -52.238 Base-Backbone interact. energy: -1.136 local terms energy: -113.907558 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -8.536 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -726.255456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.255456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.255456 (E_RNA) where: Base-Base interactions energy: -502.368 where: short stacking energy: -216.295 Base-Backbone interact. energy: -0.523 local terms energy: -223.364117 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -67.304 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: 423 Temperature: 0.950000 Total energy: -655.860068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.860068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.860068 (E_RNA) where: Base-Base interactions energy: -450.456 where: short stacking energy: -200.152 Base-Backbone interact. energy: -0.242 local terms energy: -205.162200 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -58.990 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -663.933627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.933627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.933627 (E_RNA) where: Base-Base interactions energy: -458.576 where: short stacking energy: -206.051 Base-Backbone interact. energy: -0.183 local terms energy: -205.174306 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -553.498469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498469 (E_RNA) where: Base-Base interactions energy: -363.833 where: short stacking energy: -168.251 Base-Backbone interact. energy: 0.667 local terms energy: -190.332785 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -42.688 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -522.487860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.487860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.487860 (E_RNA) where: Base-Base interactions energy: -340.171 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.545 local terms energy: -181.771124 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -41.200 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -481.350724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.350724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.350724 (E_RNA) where: Base-Base interactions energy: -317.816 where: short stacking energy: -138.163 Base-Backbone interact. energy: 1.227 local terms energy: -164.761720 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -22.001 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -453.068555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.068555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.068555 (E_RNA) where: Base-Base interactions energy: -286.119 where: short stacking energy: -134.805 Base-Backbone interact. energy: 0.651 local terms energy: -167.601185 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -282.550469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.550469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.550469 (E_RNA) where: Base-Base interactions energy: -148.903 where: short stacking energy: -81.484 Base-Backbone interact. energy: 1.034 local terms energy: -134.680578 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -251.065824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.065824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.065824 (E_RNA) where: Base-Base interactions energy: -123.295 where: short stacking energy: -66.386 Base-Backbone interact. energy: 1.100 local terms energy: -128.870720 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -184.840441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.840441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.840441 (E_RNA) where: Base-Base interactions energy: -63.762 where: short stacking energy: -55.105 Base-Backbone interact. energy: -1.182 local terms energy: -119.896582 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -3.907 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -717.895634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.895634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.895634 (E_RNA) where: Base-Base interactions energy: -497.215 where: short stacking energy: -209.311 Base-Backbone interact. energy: -0.193 local terms energy: -220.487937 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -639.581479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.581479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.581479 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -193.009 Base-Backbone interact. energy: -2.251 local terms energy: -212.824182 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -658.799642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.799642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.799642 (E_RNA) where: Base-Base interactions energy: -457.374 where: short stacking energy: -189.648 Base-Backbone interact. energy: -0.227 local terms energy: -201.198612 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -58.927 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -538.772370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.772370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.772370 (E_RNA) where: Base-Base interactions energy: -361.951 where: short stacking energy: -163.697 Base-Backbone interact. energy: -2.967 local terms energy: -173.854797 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -42.642 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -539.679875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.679875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.679875 (E_RNA) where: Base-Base interactions energy: -358.945 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.680 local terms energy: -180.054733 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -488.892356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.892356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892356 (E_RNA) where: Base-Base interactions energy: -314.805 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.284 local terms energy: -173.803671 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -24.994 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -433.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.801939 (E_RNA) where: Base-Base interactions energy: -281.174 where: short stacking energy: -124.120 Base-Backbone interact. energy: -1.447 local terms energy: -151.181219 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -291.424187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.424187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.424187 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.933 local terms energy: -143.151890 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -265.709759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.709759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.709759 (E_RNA) where: Base-Base interactions energy: -153.417 where: short stacking energy: -65.107 Base-Backbone interact. energy: 0.840 local terms energy: -113.132914 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -180.411438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.411438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.411438 (E_RNA) where: Base-Base interactions energy: -64.342 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.754 local terms energy: -115.315230 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -5.302 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -708.136217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.136217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.136217 (E_RNA) where: Base-Base interactions energy: -481.034 where: short stacking energy: -196.813 Base-Backbone interact. energy: -0.207 local terms energy: -226.895052 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -664.278702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.278702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.278702 (E_RNA) where: Base-Base interactions energy: -465.535 where: short stacking energy: -207.121 Base-Backbone interact. energy: -0.247 local terms energy: -198.496947 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -62.615 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: 425 Temperature: 1.000000 Total energy: -633.325553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.325553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.325553 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -189.609 Base-Backbone interact. energy: 1.463 local terms energy: -203.015979 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -544.806715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.806715 (E_RNA) where: Base-Base interactions energy: -364.788 where: short stacking energy: -164.641 Base-Backbone interact. energy: 2.044 local terms energy: -182.063159 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -516.455416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.455416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455416 (E_RNA) where: Base-Base interactions energy: -346.137 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.612 local terms energy: -169.706144 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -41.231 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -492.506649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.506649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.506649 (E_RNA) where: Base-Base interactions energy: -322.072 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.688 local terms energy: -169.746254 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -28.172 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: 425 Temperature: 1.200000 Total energy: -487.452378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.452378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452378 (E_RNA) where: Base-Base interactions energy: -316.174 where: short stacking energy: -153.206 Base-Backbone interact. energy: -1.264 local terms energy: -170.014618 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -33.253 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -291.639075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.639075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.639075 (E_RNA) where: Base-Base interactions energy: -142.235 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.325 local terms energy: -149.079633 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -16.418 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -262.770608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.770608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.770608 (E_RNA) where: Base-Base interactions energy: -116.833 where: short stacking energy: -78.514 Base-Backbone interact. energy: -0.441 local terms energy: -145.496176 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -174.053202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.053202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.053202 (E_RNA) where: Base-Base interactions energy: -61.285 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.357 local terms energy: -112.411329 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.747 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: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -683.213512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.213512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.213512 (E_RNA) where: Base-Base interactions energy: -463.812 where: short stacking energy: -204.907 Base-Backbone interact. energy: -0.143 local terms energy: -219.258503 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -60.777 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -667.342910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.342910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.342910 (E_RNA) where: Base-Base interactions energy: -455.279 where: short stacking energy: -199.750 Base-Backbone interact. energy: -0.916 local terms energy: -211.147855 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -631.918903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.918903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.918903 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -194.502 Base-Backbone interact. energy: -0.135 local terms energy: -197.952176 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -557.229275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.229275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.229275 (E_RNA) where: Base-Base interactions energy: -367.710 where: short stacking energy: -164.987 Base-Backbone interact. energy: 0.651 local terms energy: -190.170228 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -530.008622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.008622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008622 (E_RNA) where: Base-Base interactions energy: -346.213 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.590 local terms energy: -183.205077 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -36.669 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -474.260622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.260622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.260622 (E_RNA) where: Base-Base interactions energy: -314.352 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.723 local terms energy: -159.185883 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -487.398679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.398679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.398679 (E_RNA) where: Base-Base interactions energy: -314.135 where: short stacking energy: -149.605 Base-Backbone interact. energy: -2.028 local terms energy: -171.235092 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -34.344 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -324.306648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.306648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.306648 (E_RNA) where: Base-Base interactions energy: -180.138 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.973 local terms energy: -143.196247 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -187.240440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.240440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.240440 (E_RNA) where: Base-Base interactions energy: -71.652 where: short stacking energy: -67.848 Base-Backbone interact. energy: -0.636 local terms energy: -114.952934 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -3.542 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -241.442839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.442839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.442839 (E_RNA) where: Base-Base interactions energy: -139.015 where: short stacking energy: -73.997 Base-Backbone interact. energy: -0.012 local terms energy: -102.416607 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: 1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -688.647923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.647923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.647923 (E_RNA) where: Base-Base interactions energy: -465.379 where: short stacking energy: -204.642 Base-Backbone interact. energy: -0.737 local terms energy: -222.531606 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -686.677507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.677507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.677507 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -193.566 Base-Backbone interact. energy: -0.028 local terms energy: -207.245526 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -615.150726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.150726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150726 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -187.635 Base-Backbone interact. energy: -0.287 local terms energy: -195.529560 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -559.773517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773517 (E_RNA) where: Base-Base interactions energy: -356.466 where: short stacking energy: -156.295 Base-Backbone interact. energy: -1.334 local terms energy: -201.973421 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -537.870484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.870484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.870484 (E_RNA) where: Base-Base interactions energy: -354.592 where: short stacking energy: -150.082 Base-Backbone interact. energy: -1.153 local terms energy: -182.125890 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -501.664403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.664403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.664403 (E_RNA) where: Base-Base interactions energy: -333.908 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.672 local terms energy: -167.083917 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -46.353 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -458.415570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.415570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.415570 (E_RNA) where: Base-Base interactions energy: -291.790 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.319 local terms energy: -166.306484 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -307.071451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.071451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.071451 (E_RNA) where: Base-Base interactions energy: -175.850 where: short stacking energy: -99.411 Base-Backbone interact. energy: 0.498 local terms energy: -131.718964 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -194.743881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.743881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.743881 (E_RNA) where: Base-Base interactions energy: -80.608 where: short stacking energy: -51.733 Base-Backbone interact. energy: 1.325 local terms energy: -115.460932 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: 3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -168.853700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.853700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.853700 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.363 local terms energy: -108.687091 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: 2.268 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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -696.614413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.614413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.614413 (E_RNA) where: Base-Base interactions energy: -465.141 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.285 local terms energy: -231.188373 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -66.589 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: 428 Temperature: 0.950000 Total energy: -678.077278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.077278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.077278 (E_RNA) where: Base-Base interactions energy: -469.781 where: short stacking energy: -190.388 Base-Backbone interact. energy: -1.274 local terms energy: -207.022757 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -61.705 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -639.895860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.895860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.895860 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -192.640 Base-Backbone interact. energy: -0.308 local terms energy: -213.343005 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -551.941810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941810 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.717 local terms energy: -193.008572 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -45.815 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -562.251799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251799 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -169.226 Base-Backbone interact. energy: 0.694 local terms energy: -189.877610 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -487.549348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.549348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.549348 (E_RNA) where: Base-Base interactions energy: -330.731 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.775 local terms energy: -156.044043 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -31.352 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -476.424689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.424689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.424689 (E_RNA) where: Base-Base interactions energy: -305.602 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.501 local terms energy: -170.321503 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -332.300680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.300680 (E_RNA) where: Base-Base interactions energy: -200.340 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.100 local terms energy: -131.860702 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -179.801413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.801413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.801413 (E_RNA) where: Base-Base interactions energy: -65.337 where: short stacking energy: -48.453 Base-Backbone interact. energy: -0.199 local terms energy: -114.265831 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -1.647 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -178.495759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.495759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.495759 (E_RNA) where: Base-Base interactions energy: -76.676 where: short stacking energy: -43.467 Base-Backbone interact. energy: -0.870 local terms energy: -100.950064 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: 7.102 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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -692.931807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.931807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.931807 (E_RNA) where: Base-Base interactions energy: -470.191 where: short stacking energy: -207.553 Base-Backbone interact. energy: -2.652 local terms energy: -220.088839 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -676.235451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.235451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.235451 (E_RNA) where: Base-Base interactions energy: -462.323 where: short stacking energy: -196.521 Base-Backbone interact. energy: -0.811 local terms energy: -213.101491 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -610.020721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.020721 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -188.486 Base-Backbone interact. energy: -0.892 local terms energy: -193.170914 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -53.885 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.989514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989514 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -171.210 Base-Backbone interact. energy: -1.701 local terms energy: -184.418038 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -531.524568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.524568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.524568 (E_RNA) where: Base-Base interactions energy: -357.765 where: short stacking energy: -170.276 Base-Backbone interact. energy: 2.251 local terms energy: -176.011143 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -505.501382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.501382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.501382 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.095 local terms energy: -166.453692 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -459.891988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.891988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.891988 (E_RNA) where: Base-Base interactions energy: -295.103 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.222 local terms energy: -164.567159 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -328.827049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.827049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.827049 (E_RNA) where: Base-Base interactions energy: -195.018 where: short stacking energy: -101.887 Base-Backbone interact. energy: 1.336 local terms energy: -135.144901 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -202.519392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.519392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.519392 (E_RNA) where: Base-Base interactions energy: -76.972 where: short stacking energy: -54.072 Base-Backbone interact. energy: 0.373 local terms energy: -125.919897 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -197.858637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.858637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.858637 (E_RNA) where: Base-Base interactions energy: -88.028 where: short stacking energy: -54.232 Base-Backbone interact. energy: -0.455 local terms energy: -109.374779 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -702.762403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.762403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.762403 (E_RNA) where: Base-Base interactions energy: -490.536 where: short stacking energy: -211.469 Base-Backbone interact. energy: -0.138 local terms energy: -212.088153 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -659.285266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.285266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.285266 (E_RNA) where: Base-Base interactions energy: -459.417 where: short stacking energy: -188.424 Base-Backbone interact. energy: -0.875 local terms energy: -198.993726 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -600.979695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979695 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -199.765 Base-Backbone interact. energy: -0.077 local terms energy: -198.020282 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -580.950632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.950632 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -173.185 Base-Backbone interact. energy: -1.372 local terms energy: -189.773988 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -513.649255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.649255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.649255 (E_RNA) where: Base-Base interactions energy: -341.093 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.628 local terms energy: -171.927822 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -498.664494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.664494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.664494 (E_RNA) where: Base-Base interactions energy: -323.943 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.554 local terms energy: -174.168274 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -470.086405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.086405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.086405 (E_RNA) where: Base-Base interactions energy: -317.136 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.194 local terms energy: -152.755930 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -374.237363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.237363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.237363 (E_RNA) where: Base-Base interactions energy: -222.515 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.770 local terms energy: -150.952293 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -21.986 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -179.731644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.731644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.731644 (E_RNA) where: Base-Base interactions energy: -55.630 where: short stacking energy: -54.134 Base-Backbone interact. energy: -1.258 local terms energy: -122.844355 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -174.379825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.379825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.379825 (E_RNA) where: Base-Base interactions energy: -61.129 where: short stacking energy: -53.842 Base-Backbone interact. energy: -1.314 local terms energy: -111.937049 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -683.690006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.690006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.690006 (E_RNA) where: Base-Base interactions energy: -464.429 where: short stacking energy: -212.362 Base-Backbone interact. energy: 0.368 local terms energy: -219.628657 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -679.889417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.889417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.889417 (E_RNA) where: Base-Base interactions energy: -472.401 where: short stacking energy: -203.812 Base-Backbone interact. energy: -0.030 local terms energy: -207.458514 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -63.524 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -604.611818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611818 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.764 local terms energy: -193.825898 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -568.455456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.455456 (E_RNA) where: Base-Base interactions energy: -402.507 where: short stacking energy: -168.377 Base-Backbone interact. energy: 0.433 local terms energy: -166.381625 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -523.174776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.174776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.174776 (E_RNA) where: Base-Base interactions energy: -344.107 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.344 local terms energy: -178.724142 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -38.774 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -501.718334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.718334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.718334 (E_RNA) where: Base-Base interactions energy: -330.364 where: short stacking energy: -157.784 Base-Backbone interact. energy: -1.243 local terms energy: -170.111513 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -447.922847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.922847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.922847 (E_RNA) where: Base-Base interactions energy: -311.882 where: short stacking energy: -125.853 Base-Backbone interact. energy: 0.883 local terms energy: -136.924245 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -363.679925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.679925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.679925 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -98.445 Base-Backbone interact. energy: -0.985 local terms energy: -140.119004 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -18.612 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -182.992246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.992246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.992246 (E_RNA) where: Base-Base interactions energy: -68.708 where: short stacking energy: -59.559 Base-Backbone interact. energy: 0.112 local terms energy: -114.395887 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: 2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -173.376002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.376002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.376002 (E_RNA) where: Base-Base interactions energy: -51.520 where: short stacking energy: -49.111 Base-Backbone interact. energy: -0.811 local terms energy: -121.045051 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: 4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -687.092442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.092442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.092442 (E_RNA) where: Base-Base interactions energy: -476.185 where: short stacking energy: -207.465 Base-Backbone interact. energy: -0.342 local terms energy: -210.565045 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -684.743568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.743568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.743568 (E_RNA) where: Base-Base interactions energy: -464.405 where: short stacking energy: -200.613 Base-Backbone interact. energy: -0.561 local terms energy: -219.777497 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.936468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936468 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -166.381 Base-Backbone interact. energy: 0.048 local terms energy: -198.747763 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -572.123722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123722 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.449 local terms energy: -169.870780 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -521.978337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.978337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.978337 (E_RNA) where: Base-Base interactions energy: -348.316 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.733 local terms energy: -172.929435 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -520.563064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.563064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.563064 (E_RNA) where: Base-Base interactions energy: -348.743 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.672 local terms energy: -171.148181 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -44.437 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: 432 Temperature: 1.200000 Total energy: -476.149980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.149980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.149980 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.946 local terms energy: -151.800341 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -330.589770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.589770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.589770 (E_RNA) where: Base-Base interactions energy: -199.469 where: short stacking energy: -104.408 Base-Backbone interact. energy: -1.510 local terms energy: -129.610049 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -200.436043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.436043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.436043 (E_RNA) where: Base-Base interactions energy: -72.130 where: short stacking energy: -54.070 Base-Backbone interact. energy: -0.511 local terms energy: -127.795023 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: 3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -175.313942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.313942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.313942 (E_RNA) where: Base-Base interactions energy: -69.475 where: short stacking energy: -65.610 Base-Backbone interact. energy: -0.655 local terms energy: -105.183501 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: 1.823 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -697.984853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.984853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.984853 (E_RNA) where: Base-Base interactions energy: -485.193 where: short stacking energy: -207.512 Base-Backbone interact. energy: 0.652 local terms energy: -213.443758 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -678.673738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.673738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.673738 (E_RNA) where: Base-Base interactions energy: -465.841 where: short stacking energy: -208.698 Base-Backbone interact. energy: -0.037 local terms energy: -212.796219 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -604.317356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.317356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.317356 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -183.089 Base-Backbone interact. energy: -1.361 local terms energy: -204.975265 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -56.472 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -574.943202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943202 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -164.992 Base-Backbone interact. energy: -1.592 local terms energy: -171.635656 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -531.416443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.416443 (E_RNA) where: Base-Base interactions energy: -359.179 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.847 local terms energy: -171.390439 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -41.949 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: 433 Temperature: 1.150000 Total energy: -488.549362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.549362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.549362 (E_RNA) where: Base-Base interactions energy: -327.743 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.468 local terms energy: -160.337557 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -462.182617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.182617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.182617 (E_RNA) where: Base-Base interactions energy: -304.536 where: short stacking energy: -137.149 Base-Backbone interact. energy: -0.431 local terms energy: -157.215045 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.063 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -378.608081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.608081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.608081 (E_RNA) where: Base-Base interactions energy: -231.135 where: short stacking energy: -118.578 Base-Backbone interact. energy: 5.861 local terms energy: -153.333374 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -225.059880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.059880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.059880 (E_RNA) where: Base-Base interactions energy: -131.574 where: short stacking energy: -92.152 Base-Backbone interact. energy: 6.217 local terms energy: -99.703107 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -179.553315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.553315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.553315 (E_RNA) where: Base-Base interactions energy: -54.891 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.906 local terms energy: -123.757130 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: 8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -681.393595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.393595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.393595 (E_RNA) where: Base-Base interactions energy: -460.248 where: short stacking energy: -197.973 Base-Backbone interact. energy: -0.006 local terms energy: -221.139799 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -63.065 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: 434 Temperature: 0.950000 Total energy: -682.703097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.703097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.703097 (E_RNA) where: Base-Base interactions energy: -461.373 where: short stacking energy: -203.815 Base-Backbone interact. energy: 0.065 local terms energy: -221.395025 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -600.211083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211083 (E_RNA) where: Base-Base interactions energy: -403.457 where: short stacking energy: -168.274 Base-Backbone interact. energy: -2.957 local terms energy: -193.796800 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -583.712957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712957 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -169.932 Base-Backbone interact. energy: 0.164 local terms energy: -188.427010 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -489.011209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.011209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.011209 (E_RNA) where: Base-Base interactions energy: -310.907 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.026 local terms energy: -178.078534 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -24.318 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -516.083917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083917 (E_RNA) where: Base-Base interactions energy: -339.719 where: short stacking energy: -149.493 Base-Backbone interact. energy: -1.137 local terms energy: -175.227806 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -474.779142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.779142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779142 (E_RNA) where: Base-Base interactions energy: -314.966 where: short stacking energy: -145.408 Base-Backbone interact. energy: -1.317 local terms energy: -158.495394 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -29.481 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -382.129561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.129561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.129561 (E_RNA) where: Base-Base interactions energy: -247.131 where: short stacking energy: -104.624 Base-Backbone interact. energy: 0.177 local terms energy: -135.175290 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -15.414 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: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -230.960815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.960815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.960815 (E_RNA) where: Base-Base interactions energy: -110.167 where: short stacking energy: -77.487 Base-Backbone interact. energy: 4.051 local terms energy: -124.845190 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -4.889 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -192.246391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.246391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.246391 (E_RNA) where: Base-Base interactions energy: -75.685 where: short stacking energy: -69.412 Base-Backbone interact. energy: -0.643 local terms energy: -115.918565 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: 3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -688.250899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.250899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.250899 (E_RNA) where: Base-Base interactions energy: -465.901 where: short stacking energy: -206.372 Base-Backbone interact. energy: -0.171 local terms energy: -222.178378 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -671.835458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.835458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.835458 (E_RNA) where: Base-Base interactions energy: -456.821 where: short stacking energy: -195.668 Base-Backbone interact. energy: -0.228 local terms energy: -214.786470 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -17.325 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -605.847555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.847555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847555 (E_RNA) where: Base-Base interactions energy: -396.137 where: short stacking energy: -180.354 Base-Backbone interact. energy: -0.754 local terms energy: -208.956873 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -57.522 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -585.577483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577483 (E_RNA) where: Base-Base interactions energy: -397.196 where: short stacking energy: -173.547 Base-Backbone interact. energy: -1.143 local terms energy: -187.238636 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -499.624529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.624529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.624529 (E_RNA) where: Base-Base interactions energy: -338.330 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.915 local terms energy: -160.378743 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.703 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -489.289448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.289448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.289448 (E_RNA) where: Base-Base interactions energy: -325.809 where: short stacking energy: -138.527 Base-Backbone interact. energy: -2.605 local terms energy: -160.875221 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -443.293464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.293464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.293464 (E_RNA) where: Base-Base interactions energy: -288.907 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.653 local terms energy: -153.734292 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -34.316 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -432.365063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.365063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.365063 (E_RNA) where: Base-Base interactions energy: -264.542 where: short stacking energy: -126.320 Base-Backbone interact. energy: -0.532 local terms energy: -167.290789 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.217 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -236.924217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.924217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.924217 (E_RNA) where: Base-Base interactions energy: -114.252 where: short stacking energy: -74.412 Base-Backbone interact. energy: 0.883 local terms energy: -123.555337 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -191.395789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.395789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.395789 (E_RNA) where: Base-Base interactions energy: -81.073 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.183 local terms energy: -110.140219 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -19.052 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -703.000357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.000357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.000357 (E_RNA) where: Base-Base interactions energy: -477.424 where: short stacking energy: -209.622 Base-Backbone interact. energy: -0.004 local terms energy: -225.571639 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -667.535759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.535759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.535759 (E_RNA) where: Base-Base interactions energy: -469.997 where: short stacking energy: -210.597 Base-Backbone interact. energy: -0.147 local terms energy: -197.391249 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -602.344041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.344041 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -168.938 Base-Backbone interact. energy: 0.313 local terms energy: -201.508715 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -52.596 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -574.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485432 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.598 local terms energy: -200.175304 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -41.504 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -530.902246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.902246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902246 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -151.600 Base-Backbone interact. energy: 2.933 local terms energy: -173.057593 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -453.103403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.103403 (E_RNA) where: Base-Base interactions energy: -287.316 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.517 local terms energy: -165.270703 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -456.149004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.149004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149004 (E_RNA) where: Base-Base interactions energy: -282.721 where: short stacking energy: -137.465 Base-Backbone interact. energy: 0.818 local terms energy: -174.245318 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -455.947558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.947558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.947558 (E_RNA) where: Base-Base interactions energy: -283.472 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.833 local terms energy: -171.642726 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -265.146283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.146283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.146283 (E_RNA) where: Base-Base interactions energy: -144.702 where: short stacking energy: -81.765 Base-Backbone interact. energy: -2.288 local terms energy: -118.156644 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -8.409 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: 436 Temperature: 1.350000 Total energy: -173.069266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.069266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.069266 (E_RNA) where: Base-Base interactions energy: -76.703 where: short stacking energy: -64.545 Base-Backbone interact. energy: -1.642 local terms energy: -94.724304 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: 5.010 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -694.382997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.382997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.382997 (E_RNA) where: Base-Base interactions energy: -480.788 where: short stacking energy: -210.444 Base-Backbone interact. energy: -0.006 local terms energy: -213.589285 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -29.234 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -689.302853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.302853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.302853 (E_RNA) where: Base-Base interactions energy: -477.605 where: short stacking energy: -196.762 Base-Backbone interact. energy: 0.065 local terms energy: -211.762775 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -26.696 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -589.950580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.950580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.950580 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -171.799 Base-Backbone interact. energy: -3.274 local terms energy: -194.036658 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -581.874911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.874911 (E_RNA) where: Base-Base interactions energy: -379.723 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.964 local terms energy: -201.188104 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.166 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: 437 Temperature: 1.100000 Total energy: -511.870495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870495 (E_RNA) where: Base-Base interactions energy: -329.492 where: short stacking energy: -143.810 Base-Backbone interact. energy: 0.442 local terms energy: -182.820686 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -44.738 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -452.801646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.801646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.801646 (E_RNA) where: Base-Base interactions energy: -285.624 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.400 local terms energy: -166.777891 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -29.748 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -442.519750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.519750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.519750 (E_RNA) where: Base-Base interactions energy: -285.325 where: short stacking energy: -134.818 Base-Backbone interact. energy: -1.159 local terms energy: -156.035988 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -457.552427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.552427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.552427 (E_RNA) where: Base-Base interactions energy: -310.532 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.744 local terms energy: -146.276788 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -248.171009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.171009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.171009 (E_RNA) where: Base-Base interactions energy: -126.930 where: short stacking energy: -81.655 Base-Backbone interact. energy: 0.493 local terms energy: -121.734142 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -195.264794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.264794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.264794 (E_RNA) where: Base-Base interactions energy: -78.061 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.198 local terms energy: -117.006628 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -703.992155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.992155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.992155 (E_RNA) where: Base-Base interactions energy: -485.824 where: short stacking energy: -205.750 Base-Backbone interact. energy: 1.144 local terms energy: -219.311925 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -62.356 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: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -671.484467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.484467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.484467 (E_RNA) where: Base-Base interactions energy: -460.916 where: short stacking energy: -193.730 Base-Backbone interact. energy: -0.199 local terms energy: -210.369406 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -65.628 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -600.624200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.624200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624200 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -170.511 Base-Backbone interact. energy: -2.354 local terms energy: -180.247735 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -588.175875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.175875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175875 (E_RNA) where: Base-Base interactions energy: -391.339 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.080 local terms energy: -196.756831 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -529.478888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.478888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.478888 (E_RNA) where: Base-Base interactions energy: -345.130 where: short stacking energy: -149.386 Base-Backbone interact. energy: 0.299 local terms energy: -184.648134 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -433.593356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.593356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.593356 (E_RNA) where: Base-Base interactions energy: -269.827 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.059 local terms energy: -163.706881 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -34.992 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: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -447.284575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.284575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.284575 (E_RNA) where: Base-Base interactions energy: -319.363 where: short stacking energy: -139.256 Base-Backbone interact. energy: 0.094 local terms energy: -128.015220 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -452.632835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.632835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.632835 (E_RNA) where: Base-Base interactions energy: -313.727 where: short stacking energy: -137.062 Base-Backbone interact. energy: -1.205 local terms energy: -137.700869 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -11.349 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -242.943538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.943538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.943538 (E_RNA) where: Base-Base interactions energy: -119.222 where: short stacking energy: -75.429 Base-Backbone interact. energy: -0.475 local terms energy: -123.246464 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -179.256173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.256173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.256173 (E_RNA) where: Base-Base interactions energy: -62.656 where: short stacking energy: -49.042 Base-Backbone interact. energy: -0.650 local terms energy: -115.949917 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -17.506 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: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -705.694306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.694306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.694306 (E_RNA) where: Base-Base interactions energy: -495.801 where: short stacking energy: -211.662 Base-Backbone interact. energy: -0.018 local terms energy: -209.874923 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -66.443 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -672.270231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.270231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.270231 (E_RNA) where: Base-Base interactions energy: -462.358 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.561 local terms energy: -209.350355 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -596.455634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.455634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455634 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -171.272 Base-Backbone interact. energy: -1.508 local terms energy: -194.595770 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -588.940122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940122 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.993 local terms energy: -190.987657 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -59.632 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -513.905508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.905508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.905508 (E_RNA) where: Base-Base interactions energy: -340.765 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.576 local terms energy: -172.564863 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -472.944415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.944415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.944415 (E_RNA) where: Base-Base interactions energy: -304.097 where: short stacking energy: -137.563 Base-Backbone interact. energy: -1.413 local terms energy: -167.433667 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -39.547 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -454.256814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.256814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.256814 (E_RNA) where: Base-Base interactions energy: -288.381 where: short stacking energy: -129.101 Base-Backbone interact. energy: -0.089 local terms energy: -165.786005 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -460.043182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.043182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.043182 (E_RNA) where: Base-Base interactions energy: -308.349 where: short stacking energy: -138.989 Base-Backbone interact. energy: 0.245 local terms energy: -151.938564 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -37.808 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: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -231.042185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.042185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.042185 (E_RNA) where: Base-Base interactions energy: -106.852 where: short stacking energy: -51.941 Base-Backbone interact. energy: 0.808 local terms energy: -124.998569 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -0.680 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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -179.034140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.034140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.034140 (E_RNA) where: Base-Base interactions energy: -68.610 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.080 local terms energy: -110.344691 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -697.981280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.981280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.981280 (E_RNA) where: Base-Base interactions energy: -478.238 where: short stacking energy: -211.911 Base-Backbone interact. energy: -0.009 local terms energy: -219.735134 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -694.499307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.499307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.499307 (E_RNA) where: Base-Base interactions energy: -479.201 where: short stacking energy: -204.899 Base-Backbone interact. energy: -0.015 local terms energy: -215.283127 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -66.322 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -590.140856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140856 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -167.998 Base-Backbone interact. energy: -1.912 local terms energy: -170.651127 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -564.606878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606878 (E_RNA) where: Base-Base interactions energy: -372.542 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.262 local terms energy: -191.803022 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -526.643025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.643025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643025 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.833 local terms energy: -182.696599 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -40.897 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: 440 Temperature: 1.150000 Total energy: -479.152520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.152520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152520 (E_RNA) where: Base-Base interactions energy: -317.836 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.347 local terms energy: -160.969085 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -41.954 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -483.087339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.087339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087339 (E_RNA) where: Base-Base interactions energy: -322.156 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.531 local terms energy: -160.400771 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -427.065266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.065266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.065266 (E_RNA) where: Base-Base interactions energy: -281.354 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.485 local terms energy: -145.226492 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -17.119 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -190.609899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.609899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.609899 (E_RNA) where: Base-Base interactions energy: -77.437 where: short stacking energy: -64.520 Base-Backbone interact. energy: -0.000 local terms energy: -113.172503 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: 5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -178.701033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.701033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.701033 (E_RNA) where: Base-Base interactions energy: -58.981 where: short stacking energy: -55.660 Base-Backbone interact. energy: -0.382 local terms energy: -119.338758 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: 3.632 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -689.438697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.438697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.438697 (E_RNA) where: Base-Base interactions energy: -469.292 where: short stacking energy: -199.681 Base-Backbone interact. energy: -0.081 local terms energy: -220.065617 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -689.044108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.044108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.044108 (E_RNA) where: Base-Base interactions energy: -473.510 where: short stacking energy: -204.495 Base-Backbone interact. energy: -0.087 local terms energy: -215.447146 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -29.121 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -594.780804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780804 (E_RNA) where: Base-Base interactions energy: -405.977 where: short stacking energy: -175.149 Base-Backbone interact. energy: -1.739 local terms energy: -187.065104 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -40.101 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -609.504402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504402 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.579 local terms energy: -199.726622 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -57.633 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -540.158644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.158644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158644 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.563 local terms energy: -181.936224 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -46.392 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -489.375446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.375446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.375446 (E_RNA) where: Base-Base interactions energy: -322.332 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.396 local terms energy: -166.646930 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -452.028076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.028076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.028076 (E_RNA) where: Base-Base interactions energy: -296.402 where: short stacking energy: -124.983 Base-Backbone interact. energy: -1.264 local terms energy: -154.361748 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -449.758801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.758801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.758801 (E_RNA) where: Base-Base interactions energy: -288.321 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.760 local terms energy: -160.678116 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -37.715 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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -190.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.351594 (E_RNA) where: Base-Base interactions energy: -62.662 where: short stacking energy: -57.241 Base-Backbone interact. energy: 0.338 local terms energy: -128.027126 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -199.951644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.951644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.951644 (E_RNA) where: Base-Base interactions energy: -88.887 where: short stacking energy: -60.630 Base-Backbone interact. energy: -0.373 local terms energy: -110.691789 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -703.290836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.290836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.290836 (E_RNA) where: Base-Base interactions energy: -490.875 where: short stacking energy: -199.994 Base-Backbone interact. energy: -0.106 local terms energy: -212.309243 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -686.279940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.279940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.279940 (E_RNA) where: Base-Base interactions energy: -479.314 where: short stacking energy: -215.583 Base-Backbone interact. energy: -0.006 local terms energy: -206.959336 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -617.447803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.447803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.447803 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -176.173 Base-Backbone interact. energy: -0.760 local terms energy: -204.475783 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -603.883750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.883750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883750 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -183.567 Base-Backbone interact. energy: 2.903 local terms energy: -201.562265 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -540.617643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.617643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617643 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.605 local terms energy: -184.126083 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -500.822209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.822209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.822209 (E_RNA) where: Base-Base interactions energy: -324.519 where: short stacking energy: -142.666 Base-Backbone interact. energy: -1.690 local terms energy: -174.613434 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -484.818917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.818917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.818917 (E_RNA) where: Base-Base interactions energy: -304.785 where: short stacking energy: -157.041 Base-Backbone interact. energy: 0.743 local terms energy: -180.776816 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -438.759452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.759452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.759452 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -138.907 Base-Backbone interact. energy: 0.356 local terms energy: -148.346286 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -256.241070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.241070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.241070 (E_RNA) where: Base-Base interactions energy: -130.920 where: short stacking energy: -75.064 Base-Backbone interact. energy: 1.607 local terms energy: -126.928451 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.850 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: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -191.044126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.044126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.044126 (E_RNA) where: Base-Base interactions energy: -73.490 where: short stacking energy: -65.625 Base-Backbone interact. energy: -1.268 local terms energy: -116.286170 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: 3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -705.123720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.123720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.123720 (E_RNA) where: Base-Base interactions energy: -485.482 where: short stacking energy: -200.037 Base-Backbone interact. energy: -0.594 local terms energy: -219.047834 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -683.209818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.209818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.209818 (E_RNA) where: Base-Base interactions energy: -465.529 where: short stacking energy: -214.648 Base-Backbone interact. energy: -0.579 local terms energy: -217.101485 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -67.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -628.238930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.238930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.238930 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.048 local terms energy: -198.168091 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -55.553 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -577.878058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878058 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.505 local terms energy: -180.447402 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -537.673890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.673890 (E_RNA) where: Base-Base interactions energy: -354.529 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.206 local terms energy: -182.938144 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -51.030 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: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -469.868156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.868156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.868156 (E_RNA) where: Base-Base interactions energy: -296.441 where: short stacking energy: -145.103 Base-Backbone interact. energy: 2.142 local terms energy: -175.569047 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -488.159192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.159192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.159192 (E_RNA) where: Base-Base interactions energy: -327.954 where: short stacking energy: -151.675 Base-Backbone interact. energy: -2.701 local terms energy: -157.503807 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -468.124465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.124465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.124465 (E_RNA) where: Base-Base interactions energy: -312.482 where: short stacking energy: -129.697 Base-Backbone interact. energy: -0.671 local terms energy: -154.971120 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -29.527 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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -241.024102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.024102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.024102 (E_RNA) where: Base-Base interactions energy: -123.809 where: short stacking energy: -76.017 Base-Backbone interact. energy: 0.165 local terms energy: -117.380220 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -168.661693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.661693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.661693 (E_RNA) where: Base-Base interactions energy: -59.409 where: short stacking energy: -53.798 Base-Backbone interact. energy: -0.507 local terms energy: -108.745877 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: 0.142 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -697.886671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.886671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.886671 (E_RNA) where: Base-Base interactions energy: -495.595 where: short stacking energy: -203.284 Base-Backbone interact. energy: -0.159 local terms energy: -202.132482 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -670.779518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.779518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.779518 (E_RNA) where: Base-Base interactions energy: -450.821 where: short stacking energy: -210.330 Base-Backbone interact. energy: -0.013 local terms energy: -219.946157 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -68.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -632.400636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.400636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.400636 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -188.062 Base-Backbone interact. energy: -0.103 local terms energy: -204.443717 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -562.679340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.679340 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -165.475 Base-Backbone interact. energy: -1.420 local terms energy: -168.581634 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -559.667672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667672 (E_RNA) where: Base-Base interactions energy: -366.275 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.657 local terms energy: -192.736521 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -483.019943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.019943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.019943 (E_RNA) where: Base-Base interactions energy: -301.980 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.990 local terms energy: -180.050255 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -503.525238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.525238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525238 (E_RNA) where: Base-Base interactions energy: -344.793 where: short stacking energy: -169.908 Base-Backbone interact. energy: 0.239 local terms energy: -158.971291 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -393.868683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.868683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.868683 (E_RNA) where: Base-Base interactions energy: -235.661 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.506 local terms energy: -157.702105 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -233.599372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.599372 (E_RNA) where: Base-Base interactions energy: -117.280 where: short stacking energy: -73.227 Base-Backbone interact. energy: 0.633 local terms energy: -116.952220 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -189.734659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.734659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.734659 (E_RNA) where: Base-Base interactions energy: -76.657 where: short stacking energy: -72.002 Base-Backbone interact. energy: -0.937 local terms energy: -112.140730 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -693.020854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.020854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.020854 (E_RNA) where: Base-Base interactions energy: -479.353 where: short stacking energy: -202.702 Base-Backbone interact. energy: -0.360 local terms energy: -213.307347 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -669.477662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.477662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.477662 (E_RNA) where: Base-Base interactions energy: -453.916 where: short stacking energy: -201.690 Base-Backbone interact. energy: -0.007 local terms energy: -215.553816 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -629.666530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.666530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.666530 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -182.756 Base-Backbone interact. energy: -0.422 local terms energy: -208.759448 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -580.444333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444333 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.402 local terms energy: -168.535493 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -564.597855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597855 (E_RNA) where: Base-Base interactions energy: -371.337 where: short stacking energy: -175.841 Base-Backbone interact. energy: -1.566 local terms energy: -191.694991 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -482.755690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.755690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.755690 (E_RNA) where: Base-Base interactions energy: -313.261 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.467 local terms energy: -169.027595 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -492.063968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.063968 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.881 local terms energy: -161.442217 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -406.693799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.693799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.693799 (E_RNA) where: Base-Base interactions energy: -261.281 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.510 local terms energy: -144.903330 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -201.547319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.547319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.547319 (E_RNA) where: Base-Base interactions energy: -81.366 where: short stacking energy: -62.993 Base-Backbone interact. energy: -0.525 local terms energy: -119.656036 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -13.199 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -203.999532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.999532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.999532 (E_RNA) where: Base-Base interactions energy: -100.339 where: short stacking energy: -66.429 Base-Backbone interact. energy: -1.361 local terms energy: -102.300270 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -699.622339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.622339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.622339 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -209.048 Base-Backbone interact. energy: -1.630 local terms energy: -212.615883 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -57.542 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: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -685.675632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.675632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.675632 (E_RNA) where: Base-Base interactions energy: -474.919 where: short stacking energy: -202.206 Base-Backbone interact. energy: -0.349 local terms energy: -210.407687 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -59.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -591.850854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.850854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850854 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.838 local terms energy: -180.459330 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -617.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.497609 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -178.076 Base-Backbone interact. energy: -2.212 local terms energy: -198.596017 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -551.976984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.976984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.976984 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -180.780 Base-Backbone interact. energy: -0.099 local terms energy: -182.496578 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -495.319643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.319643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319643 (E_RNA) where: Base-Base interactions energy: -319.037 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.284 local terms energy: -175.998605 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -38.047 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -503.611436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.611436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.611436 (E_RNA) where: Base-Base interactions energy: -326.267 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.818 local terms energy: -176.526693 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -413.359957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.359957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.359957 (E_RNA) where: Base-Base interactions energy: -261.889 where: short stacking energy: -103.733 Base-Backbone interact. energy: 0.035 local terms energy: -151.505894 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -21.142 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: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -221.421893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.421893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.421893 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -54.114 Base-Backbone interact. energy: -0.158 local terms energy: -136.196496 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -15.570 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -172.134874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.134874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.134874 (E_RNA) where: Base-Base interactions energy: -79.925 where: short stacking energy: -50.241 Base-Backbone interact. energy: 2.216 local terms energy: -94.426349 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: 4.512 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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -688.870371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.870371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.870371 (E_RNA) where: Base-Base interactions energy: -491.126 where: short stacking energy: -195.804 Base-Backbone interact. energy: -0.104 local terms energy: -197.640624 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -55.361 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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -677.040435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.040435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.040435 (E_RNA) where: Base-Base interactions energy: -468.637 where: short stacking energy: -204.262 Base-Backbone interact. energy: -0.153 local terms energy: -208.250590 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -29.208 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -561.884693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.884693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884693 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -169.950 Base-Backbone interact. energy: -1.309 local terms energy: -177.867912 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -607.014271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.014271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014271 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.645 local terms energy: -202.337545 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -527.514857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.514857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.514857 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.543 local terms energy: -176.871720 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -509.327396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327396 (E_RNA) where: Base-Base interactions energy: -339.541 where: short stacking energy: -151.672 Base-Backbone interact. energy: 0.199 local terms energy: -169.984910 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -473.122338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.122338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.122338 (E_RNA) where: Base-Base interactions energy: -313.755 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.681 local terms energy: -158.686892 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -412.923394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.923394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.923394 (E_RNA) where: Base-Base interactions energy: -270.990 where: short stacking energy: -121.319 Base-Backbone interact. energy: -0.417 local terms energy: -141.516537 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -201.135552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.135552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.135552 (E_RNA) where: Base-Base interactions energy: -80.070 where: short stacking energy: -71.407 Base-Backbone interact. energy: 2.835 local terms energy: -123.900860 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -2.550 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -179.366250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.366250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.366250 (E_RNA) where: Base-Base interactions energy: -52.647 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.277 local terms energy: -126.442272 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -696.896862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.896862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.896862 (E_RNA) where: Base-Base interactions energy: -494.682 where: short stacking energy: -208.281 Base-Backbone interact. energy: 0.103 local terms energy: -202.317904 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -681.842385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.842385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.842385 (E_RNA) where: Base-Base interactions energy: -468.326 where: short stacking energy: -204.038 Base-Backbone interact. energy: -0.026 local terms energy: -213.490351 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -610.503374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.503374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503374 (E_RNA) where: Base-Base interactions energy: -405.265 where: short stacking energy: -168.317 Base-Backbone interact. energy: 0.200 local terms energy: -205.438554 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -572.883969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883969 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.896 local terms energy: -174.412769 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -516.034632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.034632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.034632 (E_RNA) where: Base-Base interactions energy: -341.335 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.715 local terms energy: -173.984739 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -510.480125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.480125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.480125 (E_RNA) where: Base-Base interactions energy: -335.405 where: short stacking energy: -148.046 Base-Backbone interact. energy: 1.310 local terms energy: -176.385460 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -42.258 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -495.169077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.169077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.169077 (E_RNA) where: Base-Base interactions energy: -314.830 where: short stacking energy: -136.812 Base-Backbone interact. energy: -1.257 local terms energy: -179.082092 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -397.699661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.699661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.699661 (E_RNA) where: Base-Base interactions energy: -256.610 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.298 local terms energy: -140.792150 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -198.840623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.840623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840623 (E_RNA) where: Base-Base interactions energy: -83.741 where: short stacking energy: -55.707 Base-Backbone interact. energy: -0.742 local terms energy: -114.358113 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: 2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -178.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.708458 (E_RNA) where: Base-Base interactions energy: -55.274 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.314 local terms energy: -123.120410 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -697.998237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.998237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.998237 (E_RNA) where: Base-Base interactions energy: -496.606 where: short stacking energy: -206.773 Base-Backbone interact. energy: -0.108 local terms energy: -201.284539 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -55.783 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: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -675.140242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.140242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.140242 (E_RNA) where: Base-Base interactions energy: -462.452 where: short stacking energy: -209.445 Base-Backbone interact. energy: 0.074 local terms energy: -212.761889 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -626.483267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.483267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.483267 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -183.883 Base-Backbone interact. energy: -1.351 local terms energy: -198.501290 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -577.523736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523736 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -164.243 Base-Backbone interact. energy: -1.326 local terms energy: -174.436290 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -532.002936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.002936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.002936 (E_RNA) where: Base-Base interactions energy: -349.432 where: short stacking energy: -152.182 Base-Backbone interact. energy: -1.188 local terms energy: -181.382942 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.450 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -519.094757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.094757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.094757 (E_RNA) where: Base-Base interactions energy: -328.985 where: short stacking energy: -155.758 Base-Backbone interact. energy: -2.471 local terms energy: -187.639100 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -494.955136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.955136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955136 (E_RNA) where: Base-Base interactions energy: -316.381 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.548 local terms energy: -178.025841 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -385.567151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.567151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.567151 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.421 local terms energy: -159.516081 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -26.572 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -184.006812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.006812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.006812 (E_RNA) where: Base-Base interactions energy: -65.208 where: short stacking energy: -54.922 Base-Backbone interact. energy: 0.595 local terms energy: -119.394485 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: 3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -188.531486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.531486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.531486 (E_RNA) where: Base-Base interactions energy: -59.624 where: short stacking energy: -48.820 Base-Backbone interact. energy: -0.483 local terms energy: -128.425078 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -685.343655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.343655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.343655 (E_RNA) where: Base-Base interactions energy: -464.301 where: short stacking energy: -202.201 Base-Backbone interact. energy: 0.034 local terms energy: -221.076249 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -691.558282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.558282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.558282 (E_RNA) where: Base-Base interactions energy: -484.357 where: short stacking energy: -206.118 Base-Backbone interact. energy: -0.344 local terms energy: -206.856988 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -59.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -618.339978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.339978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.339978 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -189.304 Base-Backbone interact. energy: 0.546 local terms energy: -202.653254 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -573.407147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407147 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -153.660 Base-Backbone interact. energy: -2.515 local terms energy: -174.908008 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -524.451021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.451021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.451021 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -146.136 Base-Backbone interact. energy: 1.495 local terms energy: -183.038088 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -520.299322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.299322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.299322 (E_RNA) where: Base-Base interactions energy: -354.563 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.001 local terms energy: -165.735302 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -495.537170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.537170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537170 (E_RNA) where: Base-Base interactions energy: -319.855 where: short stacking energy: -154.111 Base-Backbone interact. energy: -1.071 local terms energy: -174.610679 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -411.704175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.704175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.704175 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -106.346 Base-Backbone interact. energy: -1.492 local terms energy: -146.036381 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -203.307611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.307611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.307611 (E_RNA) where: Base-Base interactions energy: -78.375 where: short stacking energy: -65.928 Base-Backbone interact. energy: -0.265 local terms energy: -124.667498 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -169.824168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.824168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.824168 (E_RNA) where: Base-Base interactions energy: -68.580 where: short stacking energy: -57.141 Base-Backbone interact. energy: 0.768 local terms energy: -102.012717 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: 4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -694.084674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.084674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.084674 (E_RNA) where: Base-Base interactions energy: -474.187 where: short stacking energy: -202.837 Base-Backbone interact. energy: -0.124 local terms energy: -219.773535 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -61.906 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -682.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.608225 (E_RNA) where: Base-Base interactions energy: -481.583 where: short stacking energy: -195.933 Base-Backbone interact. energy: -0.799 local terms energy: -200.226508 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -57.406 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -618.297299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.297299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.297299 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -193.539 Base-Backbone interact. energy: -0.491 local terms energy: -200.213752 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -574.454725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.454725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.454725 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -179.241 Base-Backbone interact. energy: -1.553 local terms energy: -168.733591 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -42.345 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -561.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390562 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.371 local terms energy: -186.191408 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.281 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: 451 Temperature: 1.150000 Total energy: -507.552062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.552062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552062 (E_RNA) where: Base-Base interactions energy: -335.019 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.296 local terms energy: -172.237381 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -490.715988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.715988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.715988 (E_RNA) where: Base-Base interactions energy: -319.673 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.552 local terms energy: -170.491588 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.154 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -427.384049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.384049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.384049 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -130.393 Base-Backbone interact. energy: 0.048 local terms energy: -163.028141 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -199.626544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.626544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.626544 (E_RNA) where: Base-Base interactions energy: -56.370 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.683 local terms energy: -142.573876 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -187.631492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.631492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.631492 (E_RNA) where: Base-Base interactions energy: -72.124 where: short stacking energy: -61.500 Base-Backbone interact. energy: -0.483 local terms energy: -115.024521 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -2.102 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -717.304976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.304976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.304976 (E_RNA) where: Base-Base interactions energy: -493.546 where: short stacking energy: -200.036 Base-Backbone interact. energy: -0.136 local terms energy: -223.623094 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -62.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -691.770648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.770648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.770648 (E_RNA) where: Base-Base interactions energy: -488.640 where: short stacking energy: -202.545 Base-Backbone interact. energy: -0.941 local terms energy: -202.189672 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -54.378 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -625.374185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.374185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.374185 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -201.271 Base-Backbone interact. energy: -0.125 local terms energy: -199.820979 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -55.977 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: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -579.503210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.503210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503210 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -164.163 Base-Backbone interact. energy: -1.227 local terms energy: -175.289974 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -568.803661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803661 (E_RNA) where: Base-Base interactions energy: -378.831 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.369 local terms energy: -189.603526 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -503.981670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.981670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.981670 (E_RNA) where: Base-Base interactions energy: -334.051 where: short stacking energy: -150.764 Base-Backbone interact. energy: 0.617 local terms energy: -170.547691 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -433.987482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.987482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.987482 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -132.079 Base-Backbone interact. energy: -1.241 local terms energy: -145.898765 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -28.041 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -389.911585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.911585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.911585 (E_RNA) where: Base-Base interactions energy: -240.662 where: short stacking energy: -120.185 Base-Backbone interact. energy: 1.691 local terms energy: -150.940942 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -190.891030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.891030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.891030 (E_RNA) where: Base-Base interactions energy: -88.535 where: short stacking energy: -46.336 Base-Backbone interact. energy: -0.897 local terms energy: -101.459295 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: 7.230 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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -197.841453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.841453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.841453 (E_RNA) where: Base-Base interactions energy: -84.784 where: short stacking energy: -54.775 Base-Backbone interact. energy: -1.009 local terms energy: -112.048138 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -710.211420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.211420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.211420 (E_RNA) where: Base-Base interactions energy: -485.850 where: short stacking energy: -200.337 Base-Backbone interact. energy: -0.118 local terms energy: -224.243745 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -689.638979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.638979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.638979 (E_RNA) where: Base-Base interactions energy: -471.695 where: short stacking energy: -205.974 Base-Backbone interact. energy: -0.385 local terms energy: -217.558584 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -618.586524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.586524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.586524 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -186.373 Base-Backbone interact. energy: 1.003 local terms energy: -200.299456 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -54.304 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -575.293304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293304 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -164.758 Base-Backbone interact. energy: 0.153 local terms energy: -172.222302 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -567.500364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.500364 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -163.710 Base-Backbone interact. energy: -1.740 local terms energy: -169.135631 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.346 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -517.182331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.182331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.182331 (E_RNA) where: Base-Base interactions energy: -335.720 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.537 local terms energy: -180.925309 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -40.913 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -423.337899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.337899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.337899 (E_RNA) where: Base-Base interactions energy: -270.281 where: short stacking energy: -129.097 Base-Backbone interact. energy: 0.070 local terms energy: -153.126513 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -410.063000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.063000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.063000 (E_RNA) where: Base-Base interactions energy: -254.088 where: short stacking energy: -134.922 Base-Backbone interact. energy: 0.866 local terms energy: -156.840795 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -32.087 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -178.682866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.682866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.682866 (E_RNA) where: Base-Base interactions energy: -62.323 where: short stacking energy: -51.991 Base-Backbone interact. energy: -1.697 local terms energy: -114.663536 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: 7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -170.644200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.644200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.644200 (E_RNA) where: Base-Base interactions energy: -58.340 where: short stacking energy: -52.710 Base-Backbone interact. energy: -0.323 local terms energy: -111.981250 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -691.758510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.758510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.758510 (E_RNA) where: Base-Base interactions energy: -477.765 where: short stacking energy: -203.393 Base-Backbone interact. energy: -0.233 local terms energy: -213.760196 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -699.575379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.575379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.575379 (E_RNA) where: Base-Base interactions energy: -482.778 where: short stacking energy: -208.633 Base-Backbone interact. energy: -0.042 local terms energy: -216.755356 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -61.267 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -630.033726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.033726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.033726 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -186.381 Base-Backbone interact. energy: -0.982 local terms energy: -212.782453 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -593.652583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652583 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -162.856 Base-Backbone interact. energy: -1.643 local terms energy: -183.228896 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -578.251068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251068 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -169.270 Base-Backbone interact. energy: 1.388 local terms energy: -199.220295 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -526.398065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.398065 (E_RNA) where: Base-Base interactions energy: -336.598 where: short stacking energy: -161.670 Base-Backbone interact. energy: 0.725 local terms energy: -190.525769 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -43.907 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -448.787085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.787085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.787085 (E_RNA) where: Base-Base interactions energy: -289.875 where: short stacking energy: -140.921 Base-Backbone interact. energy: -1.519 local terms energy: -157.393134 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -33.013 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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -416.389458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.389458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.389458 (E_RNA) where: Base-Base interactions energy: -258.263 where: short stacking energy: -118.021 Base-Backbone interact. energy: 0.553 local terms energy: -158.678977 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -196.622113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.622113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.622113 (E_RNA) where: Base-Base interactions energy: -87.649 where: short stacking energy: -73.689 Base-Backbone interact. energy: -1.921 local terms energy: -107.052557 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -214.729115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.729115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.729115 (E_RNA) where: Base-Base interactions energy: -121.055 where: short stacking energy: -71.757 Base-Backbone interact. energy: 1.574 local terms energy: -95.248137 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: 2.029 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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -669.030418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.030418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.030418 (E_RNA) where: Base-Base interactions energy: -463.644 where: short stacking energy: -191.038 Base-Backbone interact. energy: -0.767 local terms energy: -204.619419 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -694.571939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.571939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.571939 (E_RNA) where: Base-Base interactions energy: -488.465 where: short stacking energy: -225.730 Base-Backbone interact. energy: -0.005 local terms energy: -206.101543 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -620.572448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.572448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.572448 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -192.166 Base-Backbone interact. energy: 0.134 local terms energy: -199.041745 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -597.826866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826866 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.524 local terms energy: -185.608880 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -577.415601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415601 (E_RNA) where: Base-Base interactions energy: -382.604 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.187 local terms energy: -194.624107 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -492.651431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.651431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.651431 (E_RNA) where: Base-Base interactions energy: -332.592 where: short stacking energy: -143.538 Base-Backbone interact. energy: 0.988 local terms energy: -161.046734 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -470.033851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.033851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.033851 (E_RNA) where: Base-Base interactions energy: -306.445 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.186 local terms energy: -163.402817 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -422.524056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.524056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.524056 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -135.625 Base-Backbone interact. energy: -1.348 local terms energy: -163.946615 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -39.310 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: 455 Temperature: 1.300000 Total energy: -255.902895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.902895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.902895 (E_RNA) where: Base-Base interactions energy: -131.205 where: short stacking energy: -72.143 Base-Backbone interact. energy: 1.413 local terms energy: -126.110907 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -220.715800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.715800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.715800 (E_RNA) where: Base-Base interactions energy: -79.561 where: short stacking energy: -66.855 Base-Backbone interact. energy: -1.307 local terms energy: -139.847775 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -692.278100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.278100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.278100 (E_RNA) where: Base-Base interactions energy: -467.227 where: short stacking energy: -197.345 Base-Backbone interact. energy: -0.013 local terms energy: -225.037546 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -31.332 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -664.665004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.665004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.665004 (E_RNA) where: Base-Base interactions energy: -443.269 where: short stacking energy: -196.577 Base-Backbone interact. energy: -0.354 local terms energy: -221.042116 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -613.583301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.583301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.583301 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -193.680 Base-Backbone interact. energy: -1.116 local terms energy: -190.633604 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -49.193 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -572.486571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.486571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486571 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -161.536 Base-Backbone interact. energy: 0.822 local terms energy: -186.800367 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -572.879564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879564 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -167.565 Base-Backbone interact. energy: 0.579 local terms energy: -191.396219 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -495.246555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246555 (E_RNA) where: Base-Base interactions energy: -335.883 where: short stacking energy: -137.821 Base-Backbone interact. energy: -0.401 local terms energy: -158.962486 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -470.990857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.990857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.990857 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -128.018 Base-Backbone interact. energy: -1.098 local terms energy: -162.165784 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -446.820768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.820768 (E_RNA) where: Base-Base interactions energy: -290.431 where: short stacking energy: -133.470 Base-Backbone interact. energy: 0.539 local terms energy: -156.928494 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -31.837 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -280.608010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.608010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.608010 (E_RNA) where: Base-Base interactions energy: -156.836 where: short stacking energy: -76.213 Base-Backbone interact. energy: -0.798 local terms energy: -122.974105 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -166.120570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.120570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.120570 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -44.751 Base-Backbone interact. energy: -0.548 local terms energy: -115.254820 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -690.064950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.064950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.064950 (E_RNA) where: Base-Base interactions energy: -469.096 where: short stacking energy: -204.854 Base-Backbone interact. energy: -0.029 local terms energy: -220.940259 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -66.724 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -666.394335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.394335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.394335 (E_RNA) where: Base-Base interactions energy: -462.730 where: short stacking energy: -201.611 Base-Backbone interact. energy: -0.183 local terms energy: -203.481475 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -27.400 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -629.673171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.673171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.673171 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -186.600 Base-Backbone interact. energy: -0.392 local terms energy: -202.712681 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.205872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205872 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -182.461 Base-Backbone interact. energy: -0.274 local terms energy: -190.793712 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -560.108048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108048 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.896 local terms energy: -166.828979 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -38.530 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: 457 Temperature: 1.150000 Total energy: -464.369451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.369451 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.552 local terms energy: -159.778817 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -477.291965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.291965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.291965 (E_RNA) where: Base-Base interactions energy: -331.681 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.109 local terms energy: -145.501977 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -31.572 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -418.360517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.360517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.360517 (E_RNA) where: Base-Base interactions energy: -271.338 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.178 local terms energy: -146.843707 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -291.584610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.584610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.584610 (E_RNA) where: Base-Base interactions energy: -154.605 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.992 local terms energy: -135.986902 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -8.202 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -203.772647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.772647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.772647 (E_RNA) where: Base-Base interactions energy: -96.955 where: short stacking energy: -56.934 Base-Backbone interact. energy: 0.102 local terms energy: -106.919483 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -17.714 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -692.145057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.145057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.145057 (E_RNA) where: Base-Base interactions energy: -471.101 where: short stacking energy: -211.977 Base-Backbone interact. energy: -0.128 local terms energy: -220.916321 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -661.020627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.020627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.020627 (E_RNA) where: Base-Base interactions energy: -445.733 where: short stacking energy: -194.860 Base-Backbone interact. energy: -0.374 local terms energy: -214.913313 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -65.651 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -619.978402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.978402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.978402 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -181.770 Base-Backbone interact. energy: -0.476 local terms energy: -199.941140 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -54.073 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -591.174731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174731 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -186.682 Base-Backbone interact. energy: -0.387 local terms energy: -196.662566 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -486.234685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.234685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.234685 (E_RNA) where: Base-Base interactions energy: -309.187 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.203 local terms energy: -176.844988 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -485.820038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.820038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.820038 (E_RNA) where: Base-Base interactions energy: -317.083 where: short stacking energy: -151.161 Base-Backbone interact. energy: -1.002 local terms energy: -167.735302 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -485.806724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.806724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806724 (E_RNA) where: Base-Base interactions energy: -321.080 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.484 local terms energy: -164.243193 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -443.436967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.436967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.436967 (E_RNA) where: Base-Base interactions energy: -303.823 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.086 local terms energy: -139.527839 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -330.476450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.476450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.476450 (E_RNA) where: Base-Base interactions energy: -202.570 where: short stacking energy: -96.834 Base-Backbone interact. energy: -0.196 local terms energy: -127.710328 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -200.587041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.587041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.587041 (E_RNA) where: Base-Base interactions energy: -92.437 where: short stacking energy: -41.166 Base-Backbone interact. energy: 0.024 local terms energy: -108.173575 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: 10.987 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -691.140445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.140445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.140445 (E_RNA) where: Base-Base interactions energy: -469.343 where: short stacking energy: -221.190 Base-Backbone interact. energy: -0.172 local terms energy: -221.625706 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -671.637956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.637956 (E_RNA) where: Base-Base interactions energy: -451.738 where: short stacking energy: -206.514 Base-Backbone interact. energy: -0.098 local terms energy: -219.802427 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -619.886098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.886098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.886098 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -182.583 Base-Backbone interact. energy: -0.249 local terms energy: -202.955494 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -608.804409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.804409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.804409 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -178.564 Base-Backbone interact. energy: -0.116 local terms energy: -197.398194 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -503.198696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.198696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.198696 (E_RNA) where: Base-Base interactions energy: -342.752 where: short stacking energy: -156.857 Base-Backbone interact. energy: -1.087 local terms energy: -159.359750 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -40.795 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -505.302484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.302484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.302484 (E_RNA) where: Base-Base interactions energy: -340.132 where: short stacking energy: -150.189 Base-Backbone interact. energy: -2.342 local terms energy: -162.828372 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -487.414781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.414781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.414781 (E_RNA) where: Base-Base interactions energy: -319.760 where: short stacking energy: -144.876 Base-Backbone interact. energy: 1.526 local terms energy: -169.181115 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -460.521427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.521427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.521427 (E_RNA) where: Base-Base interactions energy: -292.225 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.387 local terms energy: -167.909089 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -323.436751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.436751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.436751 (E_RNA) where: Base-Base interactions energy: -189.295 where: short stacking energy: -75.935 Base-Backbone interact. energy: -1.511 local terms energy: -132.630651 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -216.789101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.789101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.789101 (E_RNA) where: Base-Base interactions energy: -96.532 where: short stacking energy: -55.908 Base-Backbone interact. energy: -0.248 local terms energy: -120.008491 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -19.820 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -683.687679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.687679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.687679 (E_RNA) where: Base-Base interactions energy: -477.061 where: short stacking energy: -204.916 Base-Backbone interact. energy: -0.209 local terms energy: -206.417973 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -62.179 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -666.100123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.100123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.100123 (E_RNA) where: Base-Base interactions energy: -470.812 where: short stacking energy: -202.524 Base-Backbone interact. energy: -0.121 local terms energy: -195.166553 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -61.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -663.621248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.621248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.621248 (E_RNA) where: Base-Base interactions energy: -460.185 where: short stacking energy: -198.851 Base-Backbone interact. energy: -0.395 local terms energy: -203.041558 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -586.891309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.891309 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -166.620 Base-Backbone interact. energy: 0.064 local terms energy: -190.769877 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -524.986650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.986650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986650 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -158.778 Base-Backbone interact. energy: -1.021 local terms energy: -164.811450 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -39.594 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -520.042497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.042497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042497 (E_RNA) where: Base-Base interactions energy: -349.173 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.675 local terms energy: -170.194438 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -32.524 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -492.575298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.575298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.575298 (E_RNA) where: Base-Base interactions energy: -338.831 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.447 local terms energy: -153.297680 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -444.156426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.156426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.156426 (E_RNA) where: Base-Base interactions energy: -296.464 where: short stacking energy: -128.739 Base-Backbone interact. energy: -2.454 local terms energy: -145.237851 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -238.903190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.903190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.903190 (E_RNA) where: Base-Base interactions energy: -133.758 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.798 local terms energy: -104.346957 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -260.617788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.617788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.617788 (E_RNA) where: Base-Base interactions energy: -159.130 where: short stacking energy: -64.580 Base-Backbone interact. energy: -0.033 local terms energy: -101.454802 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: 2.819 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -684.005185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.005185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.005185 (E_RNA) where: Base-Base interactions energy: -468.487 where: short stacking energy: -210.442 Base-Backbone interact. energy: -0.189 local terms energy: -215.328769 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -61.265 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -668.957725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.957725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.957725 (E_RNA) where: Base-Base interactions energy: -452.217 where: short stacking energy: -189.790 Base-Backbone interact. energy: -0.755 local terms energy: -215.985826 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -656.309098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.309098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.309098 (E_RNA) where: Base-Base interactions energy: -451.718 where: short stacking energy: -188.416 Base-Backbone interact. energy: -0.692 local terms energy: -203.898887 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -530.634545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.634545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.634545 (E_RNA) where: Base-Base interactions energy: -353.489 where: short stacking energy: -161.690 Base-Backbone interact. energy: 0.642 local terms energy: -177.787907 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -559.904856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.904856 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.637 local terms energy: -185.241147 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -509.655183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.655183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.655183 (E_RNA) where: Base-Base interactions energy: -331.649 where: short stacking energy: -142.171 Base-Backbone interact. energy: -1.424 local terms energy: -176.582267 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -35.050 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: 461 Temperature: 1.200000 Total energy: -500.064118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.064118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.064118 (E_RNA) where: Base-Base interactions energy: -344.191 where: short stacking energy: -139.952 Base-Backbone interact. energy: 0.614 local terms energy: -156.487034 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -29.405 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: 461 Temperature: 1.250000 Total energy: -436.498296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.498296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.498296 (E_RNA) where: Base-Base interactions energy: -299.484 where: short stacking energy: -142.137 Base-Backbone interact. energy: -2.020 local terms energy: -134.993579 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -282.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.962302 (E_RNA) where: Base-Base interactions energy: -155.556 where: short stacking energy: -86.331 Base-Backbone interact. energy: -0.378 local terms energy: -127.028271 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -9.487 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -222.545010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.545010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.545010 (E_RNA) where: Base-Base interactions energy: -110.317 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.633 local terms energy: -111.595053 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: 4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -674.750474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.750474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.750474 (E_RNA) where: Base-Base interactions energy: -459.800 where: short stacking energy: -199.119 Base-Backbone interact. energy: -0.148 local terms energy: -214.801839 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -63.105 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -666.639171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.639171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.639171 (E_RNA) where: Base-Base interactions energy: -453.424 where: short stacking energy: -200.424 Base-Backbone interact. energy: -0.262 local terms energy: -212.953135 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -648.261105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.261105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.261105 (E_RNA) where: Base-Base interactions energy: -447.456 where: short stacking energy: -183.614 Base-Backbone interact. energy: -0.499 local terms energy: -200.306017 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -515.837851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.837851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.837851 (E_RNA) where: Base-Base interactions energy: -333.520 where: short stacking energy: -155.244 Base-Backbone interact. energy: 0.453 local terms energy: -182.770897 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -36.364 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: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -570.622918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622918 (E_RNA) where: Base-Base interactions energy: -382.861 where: short stacking energy: -148.795 Base-Backbone interact. energy: -1.564 local terms energy: -186.198487 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -512.337818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.337818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337818 (E_RNA) where: Base-Base interactions energy: -343.607 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.565 local terms energy: -168.165990 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -504.625232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.625232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.625232 (E_RNA) where: Base-Base interactions energy: -337.503 where: short stacking energy: -158.917 Base-Backbone interact. energy: 0.671 local terms energy: -167.793253 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -471.496871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.496871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.496871 (E_RNA) where: Base-Base interactions energy: -308.417 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.304 local terms energy: -162.775393 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -246.508939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.508939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.508939 (E_RNA) where: Base-Base interactions energy: -121.953 where: short stacking energy: -78.099 Base-Backbone interact. energy: 0.080 local terms energy: -124.636118 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -245.133620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.133620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.133620 (E_RNA) where: Base-Base interactions energy: -137.212 where: short stacking energy: -58.428 Base-Backbone interact. energy: -1.470 local terms energy: -106.451666 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: 4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -681.556593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.556593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.556593 (E_RNA) where: Base-Base interactions energy: -475.078 where: short stacking energy: -200.949 Base-Backbone interact. energy: -0.264 local terms energy: -206.214385 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -669.270310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.270310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.270310 (E_RNA) where: Base-Base interactions energy: -456.162 where: short stacking energy: -196.395 Base-Backbone interact. energy: -0.219 local terms energy: -212.889879 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -652.358090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.358090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.358090 (E_RNA) where: Base-Base interactions energy: -449.552 where: short stacking energy: -196.584 Base-Backbone interact. energy: -0.178 local terms energy: -202.628360 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -589.915683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.915683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915683 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -175.525 Base-Backbone interact. energy: -0.462 local terms energy: -177.748067 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -28.518 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: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -484.731051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.731051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.731051 (E_RNA) where: Base-Base interactions energy: -320.027 where: short stacking energy: -139.750 Base-Backbone interact. energy: 0.455 local terms energy: -165.159219 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -28.496 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -533.658061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.658061 (E_RNA) where: Base-Base interactions energy: -355.331 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.717 local terms energy: -177.610143 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -508.618316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.618316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.618316 (E_RNA) where: Base-Base interactions energy: -344.230 where: short stacking energy: -140.758 Base-Backbone interact. energy: -1.488 local terms energy: -162.899797 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -442.675262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.675262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.675262 (E_RNA) where: Base-Base interactions energy: -289.522 where: short stacking energy: -132.941 Base-Backbone interact. energy: 0.327 local terms energy: -153.480045 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -204.746896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.746896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.746896 (E_RNA) where: Base-Base interactions energy: -94.817 where: short stacking energy: -42.901 Base-Backbone interact. energy: 0.089 local terms energy: -110.018462 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: 7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -274.169940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.169940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169940 (E_RNA) where: Base-Base interactions energy: -144.045 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.410 local terms energy: -129.714903 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -682.958345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.958345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.958345 (E_RNA) where: Base-Base interactions energy: -461.600 where: short stacking energy: -208.878 Base-Backbone interact. energy: -0.377 local terms energy: -220.981189 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -655.968552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.968552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.968552 (E_RNA) where: Base-Base interactions energy: -450.222 where: short stacking energy: -184.609 Base-Backbone interact. energy: -0.433 local terms energy: -205.312776 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -57.857 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: 464 Temperature: 1.000000 Total energy: -664.943534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.943534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.943534 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -192.750 Base-Backbone interact. energy: -0.614 local terms energy: -215.101355 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -61.338 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: 464 Temperature: 1.050000 Total energy: -591.211755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211755 (E_RNA) where: Base-Base interactions energy: -393.293 where: short stacking energy: -177.055 Base-Backbone interact. energy: 1.258 local terms energy: -199.177201 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -54.036 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -506.078799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.078799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.078799 (E_RNA) where: Base-Base interactions energy: -327.981 where: short stacking energy: -152.898 Base-Backbone interact. energy: -1.572 local terms energy: -176.525709 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -473.816674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.816674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.816674 (E_RNA) where: Base-Base interactions energy: -308.275 where: short stacking energy: -131.939 Base-Backbone interact. energy: 0.779 local terms energy: -166.320458 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -520.311565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.311565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.311565 (E_RNA) where: Base-Base interactions energy: -340.741 where: short stacking energy: -157.920 Base-Backbone interact. energy: 0.707 local terms energy: -180.277391 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -448.727471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.727471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.727471 (E_RNA) where: Base-Base interactions energy: -301.346 where: short stacking energy: -139.518 Base-Backbone interact. energy: 1.223 local terms energy: -148.604430 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -303.790814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.790814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.790814 (E_RNA) where: Base-Base interactions energy: -172.095 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.111 local terms energy: -131.584233 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -167.232949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.232949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.232949 (E_RNA) where: Base-Base interactions energy: -42.263 where: short stacking energy: -30.829 Base-Backbone interact. energy: -1.361 local terms energy: -123.609210 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -676.422909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.422909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.422909 (E_RNA) where: Base-Base interactions energy: -460.708 where: short stacking energy: -186.427 Base-Backbone interact. energy: -0.142 local terms energy: -215.573713 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -679.591749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.591749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.591749 (E_RNA) where: Base-Base interactions energy: -477.646 where: short stacking energy: -208.088 Base-Backbone interact. energy: -0.196 local terms energy: -201.749523 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -59.281 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -660.193009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.193009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.193009 (E_RNA) where: Base-Base interactions energy: -449.267 where: short stacking energy: -192.496 Base-Backbone interact. energy: -0.855 local terms energy: -210.070569 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -26.386 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -571.648957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.648957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648957 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.491 local terms energy: -191.200705 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -518.439241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.439241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.439241 (E_RNA) where: Base-Base interactions energy: -357.927 where: short stacking energy: -157.628 Base-Backbone interact. energy: 1.505 local terms energy: -162.016743 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -526.070373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.070373 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.400 local terms energy: -162.732328 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -495.579184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.579184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.579184 (E_RNA) where: Base-Base interactions energy: -343.734 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.540 local terms energy: -151.305572 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -34.838 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -433.866526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.866526 (E_RNA) where: Base-Base interactions energy: -285.023 where: short stacking energy: -127.910 Base-Backbone interact. energy: -1.366 local terms energy: -147.477499 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -32.444 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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -313.916482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.916482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.916482 (E_RNA) where: Base-Base interactions energy: -178.448 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.128 local terms energy: -135.341006 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -14.041 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: 465 Temperature: 1.350000 Total energy: -208.100246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.100246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.100246 (E_RNA) where: Base-Base interactions energy: -89.358 where: short stacking energy: -44.523 Base-Backbone interact. energy: -0.512 local terms energy: -118.230082 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -8.456 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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -692.959586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.959586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.959586 (E_RNA) where: Base-Base interactions energy: -479.873 where: short stacking energy: -200.680 Base-Backbone interact. energy: -0.360 local terms energy: -212.726674 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -678.963507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.963507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.963507 (E_RNA) where: Base-Base interactions energy: -461.475 where: short stacking energy: -197.754 Base-Backbone interact. energy: -0.271 local terms energy: -217.217002 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -29.258 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -664.668591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.668591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.668591 (E_RNA) where: Base-Base interactions energy: -455.480 where: short stacking energy: -197.028 Base-Backbone interact. energy: 2.565 local terms energy: -211.753242 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -559.731227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731227 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.793 local terms energy: -176.007805 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -42.421 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -527.327731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.327731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.327731 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -156.605 Base-Backbone interact. energy: -1.633 local terms energy: -167.337964 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -516.304888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.304888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.304888 (E_RNA) where: Base-Base interactions energy: -352.887 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.509 local terms energy: -162.908931 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -488.547452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.547452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.547452 (E_RNA) where: Base-Base interactions energy: -326.901 where: short stacking energy: -159.800 Base-Backbone interact. energy: -1.330 local terms energy: -160.316512 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -419.588232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.588232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.588232 (E_RNA) where: Base-Base interactions energy: -278.644 where: short stacking energy: -118.204 Base-Backbone interact. energy: -1.608 local terms energy: -139.336361 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -266.448888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.448888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.448888 (E_RNA) where: Base-Base interactions energy: -141.584 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.713 local terms energy: -124.151952 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -202.100135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.100135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.100135 (E_RNA) where: Base-Base interactions energy: -81.229 where: short stacking energy: -45.362 Base-Backbone interact. energy: -0.892 local terms energy: -119.979034 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -683.510426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.510426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.510426 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -199.599 Base-Backbone interact. energy: -1.753 local terms energy: -203.347577 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -57.698 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -680.682646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.682646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.682646 (E_RNA) where: Base-Base interactions energy: -466.717 where: short stacking energy: -201.300 Base-Backbone interact. energy: -2.006 local terms energy: -211.958997 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -59.706 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -663.355290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.355290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.355290 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -206.857 Base-Backbone interact. energy: -0.467 local terms energy: -221.851631 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -597.581126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581126 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -183.734 Base-Backbone interact. energy: -0.692 local terms energy: -197.469994 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -55.709 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -538.253359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.253359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.253359 (E_RNA) where: Base-Base interactions energy: -356.903 where: short stacking energy: -153.408 Base-Backbone interact. energy: -1.493 local terms energy: -179.856798 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -517.236916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.236916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.236916 (E_RNA) where: Base-Base interactions energy: -353.415 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.857 local terms energy: -162.964617 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -453.696923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.696923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696923 (E_RNA) where: Base-Base interactions energy: -276.724 where: short stacking energy: -132.158 Base-Backbone interact. energy: 0.652 local terms energy: -177.624761 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -35.440 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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -428.583933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.583933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.583933 (E_RNA) where: Base-Base interactions energy: -275.953 where: short stacking energy: -116.036 Base-Backbone interact. energy: 1.314 local terms energy: -153.945276 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -25.589 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -305.025669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.025669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.025669 (E_RNA) where: Base-Base interactions energy: -185.697 where: short stacking energy: -91.275 Base-Backbone interact. energy: 0.737 local terms energy: -120.066120 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -191.006533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.006533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.006533 (E_RNA) where: Base-Base interactions energy: -105.907 where: short stacking energy: -55.832 Base-Backbone interact. energy: 0.115 local terms energy: -85.213778 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: 7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -691.120985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.120985 (E_RNA) where: Base-Base interactions energy: -484.442 where: short stacking energy: -204.436 Base-Backbone interact. energy: -0.779 local terms energy: -205.900134 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -683.350604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.350604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.350604 (E_RNA) where: Base-Base interactions energy: -470.840 where: short stacking energy: -207.150 Base-Backbone interact. energy: -0.124 local terms energy: -212.386927 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -65.059 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -653.919881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.919881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.919881 (E_RNA) where: Base-Base interactions energy: -444.206 where: short stacking energy: -193.297 Base-Backbone interact. energy: -0.290 local terms energy: -209.424003 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -614.630664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.630664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.630664 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -184.521 Base-Backbone interact. energy: -0.043 local terms energy: -201.372365 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -58.120 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -534.414270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.414270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414270 (E_RNA) where: Base-Base interactions energy: -357.619 where: short stacking energy: -153.085 Base-Backbone interact. energy: -2.890 local terms energy: -173.905549 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -503.404396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.404396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404396 (E_RNA) where: Base-Base interactions energy: -339.955 where: short stacking energy: -142.843 Base-Backbone interact. energy: -1.483 local terms energy: -161.965911 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -450.457450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.457450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.457450 (E_RNA) where: Base-Base interactions energy: -294.702 where: short stacking energy: -133.351 Base-Backbone interact. energy: 0.260 local terms energy: -156.015241 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -426.350796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.350796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.350796 (E_RNA) where: Base-Base interactions energy: -273.988 where: short stacking energy: -101.961 Base-Backbone interact. energy: -0.385 local terms energy: -151.978400 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -288.655992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.655992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.655992 (E_RNA) where: Base-Base interactions energy: -171.437 where: short stacking energy: -91.196 Base-Backbone interact. energy: -1.141 local terms energy: -116.078698 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -181.406636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.406636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.406636 (E_RNA) where: Base-Base interactions energy: -77.425 where: short stacking energy: -49.119 Base-Backbone interact. energy: -1.090 local terms energy: -102.892294 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: 9.012 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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -684.208160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.208160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.208160 (E_RNA) where: Base-Base interactions energy: -465.180 where: short stacking energy: -202.894 Base-Backbone interact. energy: -0.187 local terms energy: -218.840914 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -672.353362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.353362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.353362 (E_RNA) where: Base-Base interactions energy: -469.753 where: short stacking energy: -205.518 Base-Backbone interact. energy: -0.817 local terms energy: -201.783832 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -650.436824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.436824 (E_RNA) where: Base-Base interactions energy: -443.601 where: short stacking energy: -192.042 Base-Backbone interact. energy: -1.631 local terms energy: -205.204638 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -61.423 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -607.181377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181377 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -187.709 Base-Backbone interact. energy: -1.231 local terms energy: -206.993288 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -58.364 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -565.953511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953511 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -163.935 Base-Backbone interact. energy: -1.865 local terms energy: -172.529748 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -503.710099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.710099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.710099 (E_RNA) where: Base-Base interactions energy: -334.763 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.539 local terms energy: -168.408219 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -27.258 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -488.477980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.477980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.477980 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -142.901 Base-Backbone interact. energy: -1.197 local terms energy: -172.070061 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -425.514267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.514267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.514267 (E_RNA) where: Base-Base interactions energy: -278.422 where: short stacking energy: -120.796 Base-Backbone interact. energy: 0.926 local terms energy: -148.018612 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -283.178460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.178460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.178460 (E_RNA) where: Base-Base interactions energy: -164.771 where: short stacking energy: -86.852 Base-Backbone interact. energy: 1.506 local terms energy: -119.912991 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.199 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: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -165.741534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.741534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.741534 (E_RNA) where: Base-Base interactions energy: -69.134 where: short stacking energy: -48.327 Base-Backbone interact. energy: -0.394 local terms energy: -96.213642 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: 8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -686.446719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.446719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.446719 (E_RNA) where: Base-Base interactions energy: -472.900 where: short stacking energy: -201.627 Base-Backbone interact. energy: -0.209 local terms energy: -213.337676 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -60.270 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: 470 Temperature: 0.950000 Total energy: -665.335871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.335871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.335871 (E_RNA) where: Base-Base interactions energy: -454.251 where: short stacking energy: -197.611 Base-Backbone interact. energy: -0.801 local terms energy: -210.283987 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -659.189450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.189450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.189450 (E_RNA) where: Base-Base interactions energy: -448.641 where: short stacking energy: -201.242 Base-Backbone interact. energy: -0.544 local terms energy: -210.004483 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -600.319785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319785 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.216 local terms energy: -200.593754 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -552.593105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.593105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593105 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -149.776 Base-Backbone interact. energy: -2.032 local terms energy: -190.982434 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -37.780 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: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -494.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.983563 (E_RNA) where: Base-Base interactions energy: -332.236 where: short stacking energy: -145.784 Base-Backbone interact. energy: 1.460 local terms energy: -164.206846 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -42.756 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -476.238553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.238553 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -139.129 Base-Backbone interact. energy: -1.129 local terms energy: -166.802995 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -451.929005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.929005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.929005 (E_RNA) where: Base-Base interactions energy: -316.505 where: short stacking energy: -128.814 Base-Backbone interact. energy: 0.482 local terms energy: -135.905521 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -329.607454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.607454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.607454 (E_RNA) where: Base-Base interactions energy: -190.614 where: short stacking energy: -93.686 Base-Backbone interact. energy: 0.198 local terms energy: -139.191661 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -17.518 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -189.810522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.810522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.810522 (E_RNA) where: Base-Base interactions energy: -79.815 where: short stacking energy: -57.925 Base-Backbone interact. energy: 2.146 local terms energy: -112.141671 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -692.181996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.181996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.181996 (E_RNA) where: Base-Base interactions energy: -468.817 where: short stacking energy: -213.282 Base-Backbone interact. energy: -0.946 local terms energy: -222.419002 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -664.029804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.029804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.029804 (E_RNA) where: Base-Base interactions energy: -455.787 where: short stacking energy: -202.577 Base-Backbone interact. energy: -0.794 local terms energy: -207.449185 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -645.438499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.438499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.438499 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -184.646 Base-Backbone interact. energy: 0.310 local terms energy: -200.991589 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -58.766 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -604.091098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091098 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.363 local terms energy: -199.205957 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -54.710 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -545.667542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.667542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.667542 (E_RNA) where: Base-Base interactions energy: -369.128 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.435 local terms energy: -176.105449 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -457.651852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.651852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.651852 (E_RNA) where: Base-Base interactions energy: -296.237 where: short stacking energy: -137.586 Base-Backbone interact. energy: -1.178 local terms energy: -160.236738 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -461.162104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.162104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.162104 (E_RNA) where: Base-Base interactions energy: -302.285 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.498 local terms energy: -158.379244 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -33.534 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: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -415.225435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.225435 (E_RNA) where: Base-Base interactions energy: -272.139 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.265 local terms energy: -142.821597 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -37.633 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -295.984987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.984987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.984987 (E_RNA) where: Base-Base interactions energy: -183.325 where: short stacking energy: -98.574 Base-Backbone interact. energy: -0.327 local terms energy: -112.333068 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -194.505437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.505437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.505437 (E_RNA) where: Base-Base interactions energy: -105.270 where: short stacking energy: -42.864 Base-Backbone interact. energy: 6.888 local terms energy: -96.122942 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: 10.962 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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -704.386757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.386757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.386757 (E_RNA) where: Base-Base interactions energy: -483.719 where: short stacking energy: -214.746 Base-Backbone interact. energy: -0.232 local terms energy: -220.435621 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -680.236007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.236007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.236007 (E_RNA) where: Base-Base interactions energy: -469.539 where: short stacking energy: -193.538 Base-Backbone interact. energy: 0.425 local terms energy: -211.122296 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -31.495 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -624.642873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.642873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.642873 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -193.365 Base-Backbone interact. energy: -0.715 local terms energy: -212.406355 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -632.777784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.777784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.777784 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -196.825 Base-Backbone interact. energy: -0.189 local terms energy: -196.312726 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -547.591285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.591285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591285 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.418 local terms energy: -178.898134 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -413.887138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.887138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.887138 (E_RNA) where: Base-Base interactions energy: -253.016 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.713 local terms energy: -160.158419 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -468.639522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.639522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.639522 (E_RNA) where: Base-Base interactions energy: -301.991 where: short stacking energy: -139.294 Base-Backbone interact. energy: -1.106 local terms energy: -165.542153 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -417.292380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.292380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.292380 (E_RNA) where: Base-Base interactions energy: -274.247 where: short stacking energy: -111.301 Base-Backbone interact. energy: -1.027 local terms energy: -142.018194 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -312.897489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.897489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.897489 (E_RNA) where: Base-Base interactions energy: -183.222 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.157 local terms energy: -129.518043 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -14.117 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: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -235.177163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.177163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.177163 (E_RNA) where: Base-Base interactions energy: -138.597 where: short stacking energy: -77.686 Base-Backbone interact. energy: 1.581 local terms energy: -98.161160 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -693.075890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.075890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.075890 (E_RNA) where: Base-Base interactions energy: -466.055 where: short stacking energy: -197.959 Base-Backbone interact. energy: -0.167 local terms energy: -226.853695 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -63.656 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -693.121520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.121520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.121520 (E_RNA) where: Base-Base interactions energy: -476.197 where: short stacking energy: -206.612 Base-Backbone interact. energy: -0.664 local terms energy: -216.260908 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -624.302852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.302852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.302852 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -190.785 Base-Backbone interact. energy: -0.068 local terms energy: -203.442832 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -28.770 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -650.973774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.973774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.973774 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -198.570 Base-Backbone interact. energy: 0.086 local terms energy: -206.891295 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -56.428 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -542.051025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.051025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.051025 (E_RNA) where: Base-Base interactions energy: -371.691 where: short stacking energy: -144.026 Base-Backbone interact. energy: -2.127 local terms energy: -168.232929 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -517.999754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.999754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.999754 (E_RNA) where: Base-Base interactions energy: -349.391 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.782 local terms energy: -167.826595 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -433.423362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.423362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.423362 (E_RNA) where: Base-Base interactions energy: -268.326 where: short stacking energy: -123.207 Base-Backbone interact. energy: -1.917 local terms energy: -163.179826 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -28.515 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: 473 Temperature: 1.250000 Total energy: -405.081598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.081598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.081598 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.609 local terms energy: -143.346770 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -298.012033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.012033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.012033 (E_RNA) where: Base-Base interactions energy: -171.477 where: short stacking energy: -97.300 Base-Backbone interact. energy: 0.077 local terms energy: -126.612276 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.310 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: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -189.877771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.877771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.877771 (E_RNA) where: Base-Base interactions energy: -79.096 where: short stacking energy: -57.654 Base-Backbone interact. energy: -0.480 local terms energy: -110.301602 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: 5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -676.887341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.887341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.887341 (E_RNA) where: Base-Base interactions energy: -469.686 where: short stacking energy: -209.572 Base-Backbone interact. energy: -0.664 local terms energy: -206.536980 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -670.900229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.900229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.900229 (E_RNA) where: Base-Base interactions energy: -450.523 where: short stacking energy: -206.710 Base-Backbone interact. energy: -0.198 local terms energy: -220.179490 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -657.255666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.255666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.255666 (E_RNA) where: Base-Base interactions energy: -453.970 where: short stacking energy: -188.043 Base-Backbone interact. energy: -0.698 local terms energy: -202.588097 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -611.837554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837554 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -179.795 Base-Backbone interact. energy: -0.057 local terms energy: -198.409189 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -536.738221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738221 (E_RNA) where: Base-Base interactions energy: -375.803 where: short stacking energy: -147.080 Base-Backbone interact. energy: -2.153 local terms energy: -158.782732 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -488.304970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.304970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.304970 (E_RNA) where: Base-Base interactions energy: -323.266 where: short stacking energy: -148.527 Base-Backbone interact. energy: 0.504 local terms energy: -165.543134 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -464.946149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.946149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.946149 (E_RNA) where: Base-Base interactions energy: -297.645 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.206 local terms energy: -167.095070 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -37.801 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -422.103245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.103245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.103245 (E_RNA) where: Base-Base interactions energy: -277.653 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.909 local terms energy: -143.541130 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -308.651333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.651333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.651333 (E_RNA) where: Base-Base interactions energy: -172.115 where: short stacking energy: -86.341 Base-Backbone interact. energy: -1.283 local terms energy: -135.253507 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -174.343173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.343173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.343173 (E_RNA) where: Base-Base interactions energy: -73.489 where: short stacking energy: -66.689 Base-Backbone interact. energy: -0.591 local terms energy: -100.263084 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: 6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -688.111818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.111818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.111818 (E_RNA) where: Base-Base interactions energy: -470.167 where: short stacking energy: -211.117 Base-Backbone interact. energy: -0.244 local terms energy: -217.700621 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -673.072381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.072381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.072381 (E_RNA) where: Base-Base interactions energy: -459.899 where: short stacking energy: -204.805 Base-Backbone interact. energy: -0.009 local terms energy: -213.164691 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -675.877051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.877051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.877051 (E_RNA) where: Base-Base interactions energy: -460.160 where: short stacking energy: -206.353 Base-Backbone interact. energy: -0.022 local terms energy: -215.695628 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -63.846 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -616.439043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.439043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.439043 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -182.515 Base-Backbone interact. energy: -0.610 local terms energy: -200.286773 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -544.376593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.376593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.376593 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -139.370 Base-Backbone interact. energy: -0.993 local terms energy: -190.545414 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -39.632 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: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -492.944585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.944585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.944585 (E_RNA) where: Base-Base interactions energy: -335.710 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.427 local terms energy: -156.808134 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -464.205088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.205088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.205088 (E_RNA) where: Base-Base interactions energy: -303.838 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.686 local terms energy: -159.681268 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -421.072529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.072529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.072529 (E_RNA) where: Base-Base interactions energy: -277.175 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.289 local terms energy: -143.608775 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -36.262 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: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -296.825826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.825826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.825826 (E_RNA) where: Base-Base interactions energy: -161.551 where: short stacking energy: -100.345 Base-Backbone interact. energy: -2.139 local terms energy: -133.136379 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -187.710430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.710430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.710430 (E_RNA) where: Base-Base interactions energy: -67.436 where: short stacking energy: -57.305 Base-Backbone interact. energy: -0.201 local terms energy: -120.073743 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -691.932789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.932789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.932789 (E_RNA) where: Base-Base interactions energy: -471.780 where: short stacking energy: -198.343 Base-Backbone interact. energy: 0.832 local terms energy: -220.984731 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -673.835732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.835732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.835732 (E_RNA) where: Base-Base interactions energy: -452.302 where: short stacking energy: -204.023 Base-Backbone interact. energy: -0.003 local terms energy: -221.530356 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -663.273992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.273992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.273992 (E_RNA) where: Base-Base interactions energy: -451.513 where: short stacking energy: -205.602 Base-Backbone interact. energy: 1.008 local terms energy: -212.768781 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -63.650 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -593.817751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.817751 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.287 local terms energy: -178.221469 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -529.166424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.166424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.166424 (E_RNA) where: Base-Base interactions energy: -359.811 where: short stacking energy: -169.391 Base-Backbone interact. energy: 0.871 local terms energy: -170.226689 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -529.565867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.565867 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.461 local terms energy: -170.202416 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -476.271918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.271918 (E_RNA) where: Base-Base interactions energy: -306.461 where: short stacking energy: -144.918 Base-Backbone interact. energy: -1.081 local terms energy: -168.729483 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -447.594356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.594356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.594356 (E_RNA) where: Base-Base interactions energy: -295.607 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.391 local terms energy: -151.595944 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -24.685 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -292.545777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.545777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.545777 (E_RNA) where: Base-Base interactions energy: -177.133 where: short stacking energy: -99.003 Base-Backbone interact. energy: -0.567 local terms energy: -114.846424 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -189.529031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.529031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.529031 (E_RNA) where: Base-Base interactions energy: -68.545 where: short stacking energy: -67.218 Base-Backbone interact. energy: -1.289 local terms energy: -119.695010 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -18.186 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: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -686.086137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.086137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.086137 (E_RNA) where: Base-Base interactions energy: -469.111 where: short stacking energy: -205.007 Base-Backbone interact. energy: -0.390 local terms energy: -216.584660 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -61.179 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -667.136461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.136461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.136461 (E_RNA) where: Base-Base interactions energy: -459.717 where: short stacking energy: -197.517 Base-Backbone interact. energy: 0.790 local terms energy: -208.209562 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -661.127162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.127162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.127162 (E_RNA) where: Base-Base interactions energy: -466.777 where: short stacking energy: -201.334 Base-Backbone interact. energy: -0.019 local terms energy: -194.331533 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -531.947583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.947583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.947583 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -153.424 Base-Backbone interact. energy: -1.163 local terms energy: -163.379797 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -583.417764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.417764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.417764 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.214 local terms energy: -186.634465 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -486.812838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.812838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812838 (E_RNA) where: Base-Base interactions energy: -326.731 where: short stacking energy: -143.416 Base-Backbone interact. energy: -1.452 local terms energy: -158.630704 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -504.842157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.842157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842157 (E_RNA) where: Base-Base interactions energy: -338.300 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.771 local terms energy: -165.771723 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -444.347058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.347058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.347058 (E_RNA) where: Base-Base interactions energy: -287.114 where: short stacking energy: -118.932 Base-Backbone interact. energy: -0.437 local terms energy: -156.795735 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -299.341678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.341678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.341678 (E_RNA) where: Base-Base interactions energy: -157.194 where: short stacking energy: -87.785 Base-Backbone interact. energy: 0.766 local terms energy: -142.913088 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -10.278 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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -205.265703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.265703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.265703 (E_RNA) where: Base-Base interactions energy: -98.864 where: short stacking energy: -46.153 Base-Backbone interact. energy: 3.453 local terms energy: -109.853941 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: 8.673 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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -707.286303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.286303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.286303 (E_RNA) where: Base-Base interactions energy: -468.134 where: short stacking energy: -206.860 Base-Backbone interact. energy: -1.395 local terms energy: -237.757149 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -683.527178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.527178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.527178 (E_RNA) where: Base-Base interactions energy: -465.353 where: short stacking energy: -201.010 Base-Backbone interact. energy: 0.064 local terms energy: -218.238005 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -62.770 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -657.297485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.297485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.297485 (E_RNA) where: Base-Base interactions energy: -453.069 where: short stacking energy: -198.985 Base-Backbone interact. energy: 0.481 local terms energy: -204.709049 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -544.910225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.910225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.910225 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.525 local terms energy: -176.786135 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -590.523217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.523217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.523217 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.896 local terms energy: -199.165081 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -486.149572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.149572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.149572 (E_RNA) where: Base-Base interactions energy: -310.600 where: short stacking energy: -128.658 Base-Backbone interact. energy: -2.261 local terms energy: -173.288853 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -437.158808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.158808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.158808 (E_RNA) where: Base-Base interactions energy: -288.023 where: short stacking energy: -131.642 Base-Backbone interact. energy: 0.473 local terms energy: -149.608347 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -30.957 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -467.395476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.395476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395476 (E_RNA) where: Base-Base interactions energy: -302.041 where: short stacking energy: -133.473 Base-Backbone interact. energy: 0.367 local terms energy: -165.722144 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -314.716684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.716684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.716684 (E_RNA) where: Base-Base interactions energy: -165.987 where: short stacking energy: -88.326 Base-Backbone interact. energy: -0.174 local terms energy: -148.555230 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -193.221245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.221245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.221245 (E_RNA) where: Base-Base interactions energy: -74.905 where: short stacking energy: -74.544 Base-Backbone interact. energy: 2.385 local terms energy: -120.702180 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -692.243217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.243217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.243217 (E_RNA) where: Base-Base interactions energy: -466.169 where: short stacking energy: -196.520 Base-Backbone interact. energy: -0.396 local terms energy: -225.677948 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -676.554993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.554993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.554993 (E_RNA) where: Base-Base interactions energy: -448.773 where: short stacking energy: -201.986 Base-Backbone interact. energy: -0.010 local terms energy: -227.771582 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -656.901720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.901720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.901720 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -182.489 Base-Backbone interact. energy: -0.184 local terms energy: -217.202483 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -579.814720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814720 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.761 local terms energy: -189.465631 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -536.827028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827028 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.628 local terms energy: -170.956986 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -464.162760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.162760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.162760 (E_RNA) where: Base-Base interactions energy: -315.444 where: short stacking energy: -130.220 Base-Backbone interact. energy: -0.651 local terms energy: -148.067656 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -471.024948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.024948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.024948 (E_RNA) where: Base-Base interactions energy: -319.328 where: short stacking energy: -128.323 Base-Backbone interact. energy: 0.672 local terms energy: -152.368989 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -32.773 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: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -441.065790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.065790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.065790 (E_RNA) where: Base-Base interactions energy: -299.116 where: short stacking energy: -117.075 Base-Backbone interact. energy: -1.147 local terms energy: -140.803323 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -308.552044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.552044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.552044 (E_RNA) where: Base-Base interactions energy: -186.669 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.247 local terms energy: -121.635516 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -18.971 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: 479 Temperature: 1.350000 Total energy: -160.927634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.927634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.927634 (E_RNA) where: Base-Base interactions energy: -52.427 where: short stacking energy: -29.206 Base-Backbone interact. energy: -0.750 local terms energy: -107.750643 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: 7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -691.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.669377 (E_RNA) where: Base-Base interactions energy: -477.275 where: short stacking energy: -199.990 Base-Backbone interact. energy: 1.003 local terms energy: -215.397367 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -58.266 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: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -667.477709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.477709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.477709 (E_RNA) where: Base-Base interactions energy: -451.319 where: short stacking energy: -186.462 Base-Backbone interact. energy: -0.222 local terms energy: -215.936490 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -28.701 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -600.990374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.990374 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -173.815 Base-Backbone interact. energy: 0.349 local terms energy: -188.943860 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -644.793718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.793718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.793718 (E_RNA) where: Base-Base interactions energy: -446.566 where: short stacking energy: -193.348 Base-Backbone interact. energy: -0.677 local terms energy: -197.550510 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -56.601 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: 480 Temperature: 1.100000 Total energy: -529.574676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.574676 (E_RNA) where: Base-Base interactions energy: -359.548 where: short stacking energy: -150.900 Base-Backbone interact. energy: 2.308 local terms energy: -172.334502 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -36.750 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -507.566288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.566288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.566288 (E_RNA) where: Base-Base interactions energy: -326.355 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.761 local terms energy: -180.449796 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -484.283579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.283579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.283579 (E_RNA) where: Base-Base interactions energy: -315.555 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.304 local terms energy: -168.424472 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -414.213654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.213654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.213654 (E_RNA) where: Base-Base interactions energy: -261.258 where: short stacking energy: -120.070 Base-Backbone interact. energy: -0.263 local terms energy: -152.692097 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -288.155233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.155233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.155233 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -86.797 Base-Backbone interact. energy: -0.199 local terms energy: -138.969220 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -218.574389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.574389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.574389 (E_RNA) where: Base-Base interactions energy: -94.548 where: short stacking energy: -50.865 Base-Backbone interact. energy: -0.736 local terms energy: -123.290289 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -677.285479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.285479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.285479 (E_RNA) where: Base-Base interactions energy: -472.835 where: short stacking energy: -202.697 Base-Backbone interact. energy: -0.198 local terms energy: -204.253337 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -30.649 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -685.916527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.916527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.916527 (E_RNA) where: Base-Base interactions energy: -478.062 where: short stacking energy: -207.333 Base-Backbone interact. energy: 0.222 local terms energy: -208.076942 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -601.594929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.594929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594929 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.182 local terms energy: -192.286526 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -642.722174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.722174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.722174 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -189.027 Base-Backbone interact. energy: -0.120 local terms energy: -210.326780 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -511.269967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.269967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269967 (E_RNA) where: Base-Base interactions energy: -343.186 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.698 local terms energy: -167.386233 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -492.264596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.264596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.264596 (E_RNA) where: Base-Base interactions energy: -335.264 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.161 local terms energy: -156.838810 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -43.068 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -475.742451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.742451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.742451 (E_RNA) where: Base-Base interactions energy: -328.903 where: short stacking energy: -159.687 Base-Backbone interact. energy: -1.194 local terms energy: -145.645618 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -43.602 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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -397.512051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.512051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.512051 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.370 local terms energy: -142.784813 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -296.457316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.457316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.457316 (E_RNA) where: Base-Base interactions energy: -166.051 where: short stacking energy: -97.377 Base-Backbone interact. energy: 0.767 local terms energy: -131.173160 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -250.821430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.821430 (E_RNA) where: Base-Base interactions energy: -111.364 where: short stacking energy: -69.729 Base-Backbone interact. energy: 0.038 local terms energy: -139.496176 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.531 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -685.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.744636 (E_RNA) where: Base-Base interactions energy: -471.884 where: short stacking energy: -204.832 Base-Backbone interact. energy: -0.412 local terms energy: -213.448403 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -62.713 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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -674.225049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.225049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.225049 (E_RNA) where: Base-Base interactions energy: -462.377 where: short stacking energy: -201.159 Base-Backbone interact. energy: -0.319 local terms energy: -211.528735 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -658.141512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.141512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.141512 (E_RNA) where: Base-Base interactions energy: -453.909 where: short stacking energy: -199.280 Base-Backbone interact. energy: -0.726 local terms energy: -203.505910 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -59.836 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: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -590.826940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826940 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -167.212 Base-Backbone interact. energy: 0.519 local terms energy: -199.125362 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -521.520001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.520001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520001 (E_RNA) where: Base-Base interactions energy: -335.044 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.172 local terms energy: -186.304355 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -508.145126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.145126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.145126 (E_RNA) where: Base-Base interactions energy: -332.578 where: short stacking energy: -139.985 Base-Backbone interact. energy: -1.344 local terms energy: -174.223192 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -479.040255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.040255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.040255 (E_RNA) where: Base-Base interactions energy: -305.621 where: short stacking energy: -141.779 Base-Backbone interact. energy: 0.035 local terms energy: -173.453565 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -407.462994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.462994 (E_RNA) where: Base-Base interactions energy: -281.808 where: short stacking energy: -113.749 Base-Backbone interact. energy: -1.405 local terms energy: -124.250550 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -18.954 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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -256.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.764521 (E_RNA) where: Base-Base interactions energy: -137.781 where: short stacking energy: -84.930 Base-Backbone interact. energy: -0.756 local terms energy: -118.227585 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -291.478923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.478923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.478923 (E_RNA) where: Base-Base interactions energy: -152.147 where: short stacking energy: -79.885 Base-Backbone interact. energy: -0.618 local terms energy: -138.713022 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -682.417432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.417432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.417432 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -208.770 Base-Backbone interact. energy: -0.118 local terms energy: -214.090490 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -678.465860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.465860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.465860 (E_RNA) where: Base-Base interactions energy: -461.369 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.580 local terms energy: -216.516855 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -653.469969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.469969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.469969 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -191.531 Base-Backbone interact. energy: -0.149 local terms energy: -209.635298 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -57.563 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -526.252697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252697 (E_RNA) where: Base-Base interactions energy: -345.976 where: short stacking energy: -154.192 Base-Backbone interact. energy: -1.233 local terms energy: -179.044216 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -35.988 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -606.784602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784602 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.038 local terms energy: -203.225149 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -52.679 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -486.897389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.897389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.897389 (E_RNA) where: Base-Base interactions energy: -322.379 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.753 local terms energy: -163.765012 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -516.766285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.766285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.766285 (E_RNA) where: Base-Base interactions energy: -345.451 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.432 local terms energy: -170.883270 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -409.200153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.200153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.200153 (E_RNA) where: Base-Base interactions energy: -242.851 where: short stacking energy: -108.262 Base-Backbone interact. energy: -1.564 local terms energy: -164.785473 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -261.195098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.195098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.195098 (E_RNA) where: Base-Base interactions energy: -135.056 where: short stacking energy: -74.097 Base-Backbone interact. energy: -1.037 local terms energy: -125.101819 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -277.653419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.653419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.653419 (E_RNA) where: Base-Base interactions energy: -156.574 where: short stacking energy: -83.695 Base-Backbone interact. energy: 0.184 local terms energy: -121.263206 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -13.921 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -691.342218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.342218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.342218 (E_RNA) where: Base-Base interactions energy: -480.230 where: short stacking energy: -207.814 Base-Backbone interact. energy: 0.064 local terms energy: -211.176361 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -32.389 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: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -683.650646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.650646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.650646 (E_RNA) where: Base-Base interactions energy: -475.618 where: short stacking energy: -200.781 Base-Backbone interact. energy: -0.315 local terms energy: -207.717288 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -65.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -672.055610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.055610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.055610 (E_RNA) where: Base-Base interactions energy: -463.300 where: short stacking energy: -208.155 Base-Backbone interact. energy: -0.552 local terms energy: -208.203524 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -64.058 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -526.351713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.351713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351713 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -159.472 Base-Backbone interact. energy: -1.582 local terms energy: -178.442170 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -603.376822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376822 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.524 local terms energy: -194.974393 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -52.564 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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -504.827803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.827803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.827803 (E_RNA) where: Base-Base interactions energy: -326.774 where: short stacking energy: -148.934 Base-Backbone interact. energy: 0.326 local terms energy: -178.379329 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -496.809265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.809265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.809265 (E_RNA) where: Base-Base interactions energy: -333.952 where: short stacking energy: -151.613 Base-Backbone interact. energy: 0.417 local terms energy: -163.274379 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -31.051 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -434.598708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.598708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.598708 (E_RNA) where: Base-Base interactions energy: -290.637 where: short stacking energy: -120.475 Base-Backbone interact. energy: -1.354 local terms energy: -142.607570 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -285.264986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.264986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.264986 (E_RNA) where: Base-Base interactions energy: -153.526 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.600 local terms energy: -131.138632 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -19.029 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: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -203.516866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.516866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.516866 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -62.583 Base-Backbone interact. energy: -1.059 local terms energy: -99.848442 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: 2.128 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)